Person
Prof. Dr. Matthias Scheffler
Director of the Novel-Materials Discovery Laboratory at the Fritz Haber Institute, of the association FAIR-DI e.V., and of the NOMAD Center of Excellence
Phone: +49 30 8413 4711
Room: T 1.17 - T 1.18
Email: scheffler@fhi-berlin.mpg.de
RESEARCH TOPICS
Complete Publications since 1976
Recent publications at the FHI
Research Topics https://nomad.fhi.mpg.de/uploads/publications/scheffler/scheffler_publications_20201120.pdf
METHODS
Lectures
Transparencies of some Talks https://nomad.fhi.mpg.de/scheffler-talks
Before1990
Articles
- J. Bernholc, N.O. Lipari, S.T. Pantelides, and M. Scheffler,
"Electronic structure of deep sp-bonded impurities in silicon". Phys. Rev. B 26, 5706-5715 (1982).
Reprint download: pdf - A.M. Bradshaw and M. Scheffler,
"Lateral interactions in adsorbed layers". J. Vac. Sci. Tech. 16, 447-454 (1979).
Reprint download: pdf - J. Dabrowski and M. Scheffler,
"Theoretical evidence for an optically inducible structural transition of the isolated As antisite in GaAs: Identification and explanation of EL2". Phys. Rev. Lett. 60, 2183-2186 (1988).
Reprint download: pdf - J. Dabrowski and M. Scheffler,
"The isolated arsenic antisite defect in GaAs and the properties of EL2". Phys. Rev. B 40, 10391-10401 (1989).
Reprint download: pdf - K. Horn, M. Scheffler, and A.M. Bradshaw,
"Photoemission from physisorbed xenon: Evidence for lateral interactions". Phys. Rev. Lett. 41, 822-825 (1978).
Reprint download: pdf - M. Scheffler, K. Kambe, and F. Forstmann,
"Angle-resolved photoemission from adsorbates: Theoretical considerations of polarization effects and symmetry". Solid State Communications 25, 93-99 (1978).
Reprint download: pdf - M. Scheffler,
"The influence of lateral interactions on the vibrational spectrum of adsorbed CO". Surf. Sci. 81, 562-570 (1979).
Reprint download: pdf - M. Scheffler,S.T. Pantelides, N.O. Lipari, and J. Bernholc,
"Identification and properties of native defects in GaP". Phys. Rev. Lett. 47, 413 (1981).
Reprint download: pdf - M. Scheffler, J.P. Vigneron, and G.B. Bachelet,
"Tractable approach for calculating lattice distortions around simple defects in semiconductors: Application to the single donor Ge in GaP". Phys. Rev. Lett. 49, 1765-1768 (1982).
Reprint download: pdf - M. Scheffler, J.P. Vigneron, and G.B. Bachelet,
"Total-energy gradients and lattice distortions at point defects in semiconductors". Phys. Rev. B 31, 6541-6551 (1985).
Reprint download: pdf - M. Scheffler,
"Thermodynamic aspects of bulk and surface defects - first-principle calculations -". In: Physics of Solid Surfaces 1987. (Ed.) J. Koukal. Elsevier, Amsterdam 1988, 115-122.
Reprint download: pdf - M. Scheffler and J. Dabrowski,
"Parameter-free calculations of total energies, interatomic forces and vibrational entropies of defects in semiconductors". Phil. Mag. A 58, 107-121 (1988).
Reprint download: pdf M. Scheffler
"Chemical binding, stability and metastability of defects in semiconductors". Festkörperprobleme 29. (Ed.) U. Rössler. Vieweg, Braunschweig 1989, 231-250.
Reprint download: pdf- O. Schirmer and M. Scheffler,
"Determination of deep donor binding energies from their g values". J. Phys. C 15, L645-L650 (1982).
Reprint download: pdf - C.M. Weinert and M. Scheffler,
"Chalcogen and vacancy pairs in silicon: Electronic structure and stabilities". In: Defects in Semiconductors. (Ed.) H.J. von Bardeleben. Mat. Sci. Forum 10-12, 25-30 (1986).
Reprint download: pdf - C.M. Weinert and M. Scheffler,
"Mechanisms of defect pairing in semiconductors: A study for chalcogens in silicon". Phys. Rev. Lett. 58, 1456-1459 (1987).
Reprint download: pdf
2024
Articles
S. Bi, C. Carbogno, I. Y. Zhang, M. Scheffler,
Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework.
J. Chem. Phys. 160, 034106 (2024), https://doi.org/10.1063/5.0178075
Download: pdfM. Boley, F. Luong, S. Teshuva, D. F. Schmidt, L. Foppa, M. Scheffler,
From Prediction to Action: The Critical Role of Proper Performance Estimation for Machine-Learning-Driven Materials Discovery.
submitted November 27, 2023; https://doi.org/10.48550/arXiv.2311.15549
Preprint Download (2023): arXivL. Foppa, M. Scheffler,
Towards a Multi-Objective Optimization of Subgroups for the Discovery of Materials with Exceptional Performance.
submitted for publication November 17, 2023, https://doi.org/10.48550/arXiv.2311.10381
Preprint Download (2023): arXivL. Foppa, M. Scheffler,
Coherent Collections of Rules Describing Exceptional Materials Identified with a Multi-Objective Optimization of Subgroups.
Submitted for publication March 28, 2024, http://arxiv.org/abs/2403.18437
Preprint Download (2024): arXivS. Kokott, F. Merz, Y. Yao, C. Carbogno, M. Rossi, V. Havu, M. Rampp, M. Scheffler, V. Blum,
Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms.
submitted March 15, 2024; https://arxiv.org/abs/2403.10343v1
Preprint Download (2024): arXivR. Miyazaki, K. S. Belthle, H. Tüysüz, L. Foppa, M. Scheffler,
Materials Genes of CO2 Hydrogenation on Supported Cobalt Catalysts: An Artificial Intelligence Approach Integrating Theoretical and Experimental Data.
J. Am. Chem. Soc. 2024, 146, 8, 5433–5444; https://doi.org/10.1021/jacs.3c12984
Download (2024): pdfS. Bauer, P. Benner, T. Bereau, V. Blum, M. Boley, C. Carbogno, C. R. A. Catlow, G. Dehm, S. Eibl, R. Ernstorfer, Á. Fekete, L. Foppa, P. Fratzl, C. Freysoldt, B. Gault, L. M. Ghiringhelli, S. K. Giri, A. Gladyshev, P. Goyal, J. Hattrick-Simpers, L. Kabalan, P. Karpov, M. S. Khorrami, C. Koch, S. Kokott, T. Kosch, I. Kowalec, K. Kremer, A. Leitherer, Y. Li, C. H. Liebscher, A. J. Logsdail, Z. Lu, F. Luong, A. Marek, F. Merz, J. R. Mianroodi, J. Neugebauer, T. A. R. Purcell, D. Raabe, M. Rampp, M. Rossi, J.-M. Rost, U. Saalmann, A. Saxena, L. Sbailo, M. Scheffler, M. Scheidgen, M. Schloz, D. F. Schmidt, S. Teshuva, A. Trunschke, Y. Wei, G. Weikum, R. P. Xian, Y. Yao, M. Zhao,
Roadmap on Data-Centric Materials Science.
submitted to Modelling Simul. Mater. Sci. Eng., January 15, 2024; https://doi.org/10.48550/arXiv.2402.10932
Preprint Download (2024): arXivM. Scheffler,
AI guided workflows for efficiently screening the materials space.
Coshare Science 02, video-2, 1-18 (2024); https://doi.org/10.61109/cs.202403.129
Watch video now: videoS. Lu, L. M. Ghiringhelli, C. Carbogno, J. Wang, M. Scheffler,
On the Uncertainty Estimates of Equivariant-Neural-Network-Ensembles Interatomic Potentials.
submitted for publication September 1, 2023; https://doi.org/10.48550/arXiv.2309.00195
Preprint Download (2023): arXiv
2023
Articles
J. Dean, M. Scheffler, T. A. R. Purcell, S. V. Barabash, R. Bhowmik, T. Bazhirov,
Interpretable Machine Learning for Materials Design.
Journal of Materials Research (2023); https://doi.org/10.1557/s43578-023-01164-w
Download: pdfL. Foppa, F. Rüther, M. Geske, G. Koch, F. Girgsdies, P. Kube, S. J. Carey, M. Hävecker, O. Timpe, A. V. Tarasov, M. Scheffler, F. Rosowski, R. Schlögl, and A. Trunschke,
Data-Centric Heterogeneous Catalysis: Identifying Rules and Materials Genes of Alkane Selective Oxidation.
J. Am. Chem. Soc. 2023, 145, 6, 3427–3442; https://doi.org/10.1021/jacs.2c11117
Download: pdfL. M. Ghiringhelli, C. Baldauf, T. Bereau, S. Brockhauser, C. Carbogno, J. Chamanara, S. Cozzini, S. Curtarolo, C. Draxl, S. Dwaraknath, Á. Fekete, J. Kermode, C. T. Koch, M. Kühbach, A. N. Ladines, P. Lambrix, M.-O. Lenz-Himmer, S. Levchenko, M. Oliveira, A. Michalchuk, R. Miller, B. Onat, P. Pavone, G. Pizzi, B. Regler, G.-M. Rignanese, J. Schaarschmidt, M. Scheidgen, A. Schneidewind, T. Sheveleva, C. Su, D. Usvyat, O. Valsson, C. Wöll, and M. Scheffler,
Shared Metadata for Data-Centric Materials Science.
Scientific Data 10, 626 (2023); https://doi.org/10.1038/s41597-023-02501-8
Download: pdfH. Lu, G. Koknat, Y. Yao, J. Hao, X. Qin, C. Xiao, R. Song, F. Merz, M. Rampp, S. Kokott, C. Carbogno, T. Li, G. Teeter, M. Scheffler, J. J. Berry, D. B. Mitzi, J. L. Blackburn, V. Blum, and M. C. Beard,
Electronic Impurity Doping of a 2D Hybrid Lead Iodide Perovskite by Bi and Sn.
PRX Energy 2, 023010 (2023); http://dx.doi.org/10.1103/PRXEnergy.2.023010
Download: pdfF. Knoop, T. A. R. Purcell, M. Scheffler, and C. Carbogno,
Anharmonicity in Thermal Insulators – An Analysis from First Principles.
Phys. Rev. Lett. 130, 236301 (2023); https://doi.org/10.1103/PhysRevLett.130.236301
Download: pdfF. Knoop, M. Scheffler, and C. Carbogno,
Ab initio Green-Kubo simulations of heat transport in solids: method and implementation.
Phys. Rev. B 107, 224304 (2023); https://doi.org/10.1103/PhysRevB.107.224304
Download: pdfM. F. Langer, F. Knoop. C. Carbogno, M. Scheffler, and M. Rupp,
Heat flux for semi-local machine-learning potentials.
Phys. Rev. B (Letter) 108, L100302 (2023); https://doi.org/10.1103/PhysRevB.108.L100302
Download: pdfT. A. R. Purcell, M. Scheffler, L. M. Ghiringhelli, C. Carbogno,
Accelerating Materials-Space Exploration by Mapping Materials Properties via Artificial Intelligence: The Case of the Lattice Thermal Conductivity.
npj Computational Materials 9 (1), 112 (2023); https://doi.org/10.1038/s41524-023-01063-y
Download: pdfT. A. R. Purcell, M. Scheffler, L. M. Ghiringhelli,
Recent advances in the SISSO method and their implementation in the SISSO++ code.
J. Chem. Phys. 159, 114110 (2023); https://doi.org/10.1063/5.0156620
Download (2023): pdf
2022
Articles
V. Blum, M. Rossi, S. Kokott, and M. Scheffler,
The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale.
Roadmap on electronic structure codes in the exascale era,
Vikram Gavini et al 2023 Modelling Simul. Mater. Sci. Eng. 31 063301; DOI 10.1088/1361-651X/acdf06
Download: pdfM. Boley and M. Scheffler,
Learning Rules for Materials Properties and Functions.
Roadmap on Machine learning in electronic structure,
Electron. Struct. 4, 023004 (2022); DOI 10.1088/2516-1075/ac572f
Download: pdfC. Carbogno, K.S. Thygesen, B. Bieniek, C. Draxl, L.M. Ghiringhelli, A. Gulans, O. T. Hofmann, K. W. Jacobsen, S. Lubeck, J. J. Mortensen, M. Strange, E. Wruss, and M. Scheffler,
Numerical Quality Control for DFT-based Materials Databases.
npj Computational Materials 8, 69 (2022); https://doi.org/10.1038/s41524-022-00744-4
Download: pdf- T. Elsaesser, M. Groetschel, M. Scheffler, J. H. Ullrich, F. von Blanckenburg
Open Research Data in Naturwissenschaften und Mathematik.
Empfehlungen der Mathematisch-Naturwissenschaftlichen Klasse der BBAW, ed. by: Der Praesident der Berlin-Brandenburgischen Akademie der Wissenschaften, ISBN:978-3-949455-12-4
https://doi.org/21.11116/0000-000A-CFFA-4
Download: pdf - L. Foppa, T. A. R. Purcell, S. V. Levchenko, M. Scheffler, and L. M. Ghiringhelli,
Hierarchical symbolic regression for identifying key physical parameters correlated with bulk properties of perovskites .
Physical Review Letters 129, 55301 (2022); https://doi.org/10.1103/PhysRevLett.129.055301
Download: pdf - L. Foppa, C. Sutton, L. M. Ghiringhelli, S. De, P. Löser, S.A. Schunk, A. Schäfer, and M. Scheffler,
Learning design rules for selective oxidation catalysts from high-throughput experimentation and artificial intelligence.
ACS Catalysis 12, 2223 (2022); https://doi.org/10.1021/acscatal.1c04793
Download: ACS Publications A. Mazheika, Y. Wang, R. Valero, F. Vines, F. Illas, L. Ghiringhelli, S. Levchenko, and M. Scheffler,
Artificial-intelligence-driven discovery of catalyst “genes” with application to CO2 activation on semiconductor oxides.
Nature Communications 13, 419 (2022); https://doi.org/10.1038/s41467-022-28042-z
Download: pdfE. Moerman, F. Hummel, A. Grüneis, A. Irmler, M. Scheffler,
Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions.
Journal of Open Source Software, 7 (74), 4040; https://doi.org/10.21105/joss.04040
Download: pdfB. Regler, M. Scheffler, and L.M. Ghiringhelli,
TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions. Data Min Knowl Disc 36, 1815–1864 (2022); https://doi.org/10.1007/s10618-022-00847-y
Download: pdfL. Sbailò, Á. Fekete, L. M. Ghiringhelli, and M. Scheffler
The NOMAD Artificial-Intelligence Toolkit: turning materials-science data into knowledge and understanding.
npj Computational Materials 8, 250 (2022); https://doi.org/10.1038/s41524-022-00935-z
Download: pdfM. Scheffler, M. Aeschlimann, M. Albrecht, T. Bereau, H.-J. Bungartz, C. Felser, M. Greiner, A. Groß, C. T. Koch, K. Kremer, W. E. Nagel, M. Scheidgen, C. Wöll, and C. Draxl,
FAIR data enabling new horizons for materials research.
Nature 604, 635 (2022); https://www.doi.org/10.1038/s41586-022-04501-x
Download: pdfT. A. R. Purcell, M. Scheffler, C. Carbogno, and L.M. Ghiringhelli,
SISSO++: A C++ Implementation of the Sure-Independence Screening and Sparsifying Operator Approach.
Journal of Open Source Software 7 (71), 3960 (2022); https://doi.org/10.21105/joss.03960
Download: pdfA. M. Teale, T. Helgaker, A. Savin, C. Adamo, B. Aradi, A. V. Arbuznikov, P. W. Ayers, E. J. Baerends, V. Barone, P. Calaminici, E. Cancès, E. A. Carter, P. K. Chattaraj, H. Chermette, I. Ciofini, T. D. Crawford, F. De Proft, J. F. Dobson, C. Draxl, T. Frauenheim, E. Fromager, P. Fuentealba, L. Gagliardi, G. Galli, J. Gao, P. Geerlings, N. Gidopoulos, P. M. W. Gill, P. Gori-Giorgi, A. Görling, T. Gould, S. Grimme, O. Gritsenko, H. J. A.Jensen, E. R. Johnson, R. O. Jones, M. Kaupp, A. M. Köster, L. Kronik, A. I. Krylov, S. Kvaal, A. Laestadius, M. Levy, M. Lewin, S. Liu, P.-F. Loos, N. T. Maitra, F. Neese, J. P. Perdew, K. Pernal, P. Pernot, P. Piecuch, E. Rebolini, L. Reining, P. Romaniello, A. Ruzsinszky, D. R. Salahub, M. Scheffler, P. Schwerdtfeger, V. N. Staroverov, J. Sun, E. Tellgren, D. J. Tozer, S. B. Trickey, C. A. Ullrich, A. Vela, G. Vignale, T. A. Wesolowski, X. W. Yang,
DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science.
Phys. Chem. Chem. Phys. 24, 28700-28781 (2022); https://doi.org/10.1039/D2CP02827A
Download: pdfY. Zhou, C. Zhu, M. Scheffler, and L. M. Ghiringhelli,
Ab initio approach for thermodynamic surface phases with full consideration of anharmonic effects – the example of hydrogen at Si(100).
Physical Review Letter 128, 246101 (2022); https:/doi.org/10.1103/PhysRevLett.128.246101
Download: pdf
2021
Articles
C. W. Andersen, R. Armiento, E. Blokhin, G. J. Conduit, S. Dwaraknath, M. L. Evans, Á. Fekete, A. Gopakumar, S. Gražulis, A. Merkys, F. Mohamed, C. Oses, G. Pizzi, G.-M. Rignanese, M. Scheidgen, L. Talirz, C. Toher, D. Winston, R. Aversa, K. Choudhary, P. Colinet, S. Curtarolo, D. Di Stefano, C. Draxl, S. Er, M. Esters, M. Fornari, M. Giantomassi, M. Govoni, G. Hautier, V. Hegde, M. K. Horton, P. Huck, G. Huhs, J. Hummelshøj, A. Kariryaa, B. Kozinsky, S. Kumbhar, M. Liu, N. Marzari, A. J. Morris, A. Mostofi, K. A. Persson, G. Petretto, T. A. R. Purcell, F. Ricci, F. Rose, M. Scheffler, D. Speckhard, M. Uhrin, A. Vaitkus, P. Villars, D. Waroquiers, C. Wolverton, M. Wu, and X. Yang,
OPTIMADE: an API for exchanging materials data.
Scientific Data 8, 217 (2021); https://doi.org/10.1038/s41597-021-00974-z
Download: pdf- C. Carbogno and M. Scheffler,
Identifying novel thermal insulators in material space.
In: High-Performance Computing and Data Science in the Max Planck Society. Max Planck Computing and Data Facility, Garching, 42–43 (2021).
Download: pdf - C. Carbogno, V. Blum, S. Kokott, H. Lederer, A. Marek, F. Merz, M. Rampp, X. Ren and M. Scheffler,
Preparing electronic-structure theory for the exascale.
In: High-Performance Computing and Data Science in the Max Planck Society. Max Planck Computing and Data Facility, Garching, 47–49 (2021).
Download: pdf - C. Draxl, M. Scheidgen, T. Zastrow, R. Ritz, H. Lederer, S. Heinzel and M. Scheffler,
The NOMAD Laboratory
In: High-Performance Computing and Data Science in the Max Planck Society. Max Planck Computing and Data Facility, Garching, 50–51 (2021).
Download: pdf - L. Foppa, L.M. Ghiringhelli, F. Girgsdies, M. Hashagen, P. Kube, M. Hävecker, S. Carey, A. Tarasov, P. Kraus, F. Rosowski, R. Schlögl, A. Trunschke, and M. Scheffler,
Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence.
MRS Bulletin 46 (2021); https://doi.org/10.1557/s43577-021-00165-6
Download: pdf - S. Kokott, I. Hurtado, C. Vorwerk, C. Draxl, V. Blum, and M. Scheffler,
GIMS: Graphical Interface for Materials Simulations.
Journal of Open Source Software 6 (57), 2767 (2021); https://doi.org/10.21105/joss.02767
Download: pdf - A. Mazheika, S.V. Levchenko, L.M. Ghiringhelli and M. Scheffler,
Materials for turning greenhouse gases into useful chemicals and fuels: a route identified by high-throughput calculations and artificial intelligence.
In: High-Performance Computing and Data Science in the Max Planck Society. Max Planck Computing and Data Facility, Garching, 44–46 (2021).
Download: pdf - X. Ren, F. Merz, H. Jiang, Y. Yao, M. Rampp, H. Lederer, V. Blum, and M. Scheffler,
All-electron periodic G(0)W(0) implementation with numerical atomic orbital basis functions: Algorithm and benchmarks.
Phys. Rev. Materials 5, 013807 ( 2021); https://doi.org/10.1103/PhysRevMaterials.5.013807
Download: pdf - L. Schmidt-Mende, V. Dyakonov, S. Olthof, F. Ünlü, K. Moritz, T. Lê, S. Mathur, A. D. Karabanov, D. C. Lupascu, L. Herz, A. Hinderhofer, F. Schreiber, A. Chernikov, D. A. Egger, O. Shargaieva, C. Cocchi, E. Unger, M. Saliba, M. Malekshahi Byranvand, M. Kroll, F. Nehm, K. Leo, A. Redinger, J. Höcker, T. Kirchartz, J. Warby, E. Gutierrez-Partida, D. Neher, M. Stolterfoht, U. Würfel, M. Unmüssig, J. Herterich, C. Baretzky, J. Mohanraj, M. Thelakkat, C. Maheu, W. Jaegermann, T. Mayer, J. Rieger, T. Fauster, D. Niesner, F. Yang, S. Albrecht, T. Riedl, A. Fakharuddin, M. Vasilopoulou, Y. Vaynzof, D. Moia, J. Maier, M.Franckevi ̆cius, V. Gulbinas, R. A. Kerner, L. Zhao, B. P. Rand, N. Glück, T. Bein, F. Matteocci, L. Angelo Castriotta, A. Di Carlo, C. Draxl, and M. Scheffler,
Roadmap: Organic-inorganic hybrid perovskite semiconductors and devices.
APL Mater. 9, 109202 (2021); https://doi.org/10.1063/5.0047616
Download: pdf
2020
Articles
- H.-J. Bungartz, C. Carbogno, M. Galgon, T. Huckle, S. Köcher, H.-H. Kowalski, P. Kus, B. Lang, H. Lederer, V. Manin, A. Marek, K. Reuter, M. Rippl, M. Scheffler, and C. Scheurer,
ELPA: A parallel solver for the generalized eigenvalue problem. In Parallel Computing: Technology Trends (pp. 647-668). Amsterdam: IOS Press. (2020); https//doi.org/10.3233/APC200095
Preprint download: pdf - G. Cao, R. Ouyang, L.M. Ghiringhelli, M. Scheffler, H. Liu, C. Carbogno, and Z. Zhang,
Artificial Intelligence for High-Throughput Discovery of Topological Insulators: The Example of Alloyed Tetradymites. Phys. Rev. Mater. 4, 034204 (2020); https://doi.org/10.1103/PhysRevMaterials.4.034204
Reprint download: pdf, Arxiv - C. Draxl and M. Scheffler,
Big-Data-Driven Materials Science and its FAIR Data Infrastructure. Plenary Chapter in Handbook of Materials Modeling (eds. S. Yip and W. Andreoni), Springer (2020); https://doi.org/10.1007/978-3-319-42913-7_104-1
Reprint download: (password: Fritz-Haber): pdf1 or from Springer.com: pdf2 - S.M. Janke, M. Rossi, S.V. Levchenko, S. Kokott, M. Scheffler, and V. Blum,
Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory. Accepted in Electron. Struct. (June 11, 2020); https://doi.org/10.1088/2516-1075/ab9bb5
Preprint download: pdf F. Knoop, T. A. R. Purcell, M. Scheffler, and C. Carbogno,
Anharmonicity Measure for Materials. Phys. Rev. Materials 4, 083809 (2020); https://doi.org/10.1103/PhysRevMaterials.4.083809
Reprint download: pdf, ArxivF. Knoop, T. A. R. Purcell, M. Scheffler, and C. Carbogno,
FHI-vibes: Ab Initio Vibrational Simulations. J. Open Source Softw. 52, 2601 (2020); https://doi.org/10.21105/joss.02671
Reprint download: pdf- S. Kokott, I. Hurtado, C. Vorwerk, C. Draxl, V. Blum, and M. Scheffler,
GIMS: Graphical Interface for Materials Simulations. J. Open Source Softw. 6 (57), 2767 (2021); https://doi.org/10.21105/joss.02767
Reprint download: pdf - X. Ren, F. Merz, H. Jiang, Y. Yao, M. Rampp, H. Lederer, V. Blum, and M. Scheffler,
All-electron periodic G0W0 implementation with numerical atomic orbital basis functions: algorithm and benchmarks. Phys. Rev. Materials 5, 013807 (2021); https://doi.org/10.1103/PhysRevMaterials.5.013807
Reprint download: pdf C. Sutton, M. Boley, L.M. Ghiringhelli, M. Rupp, J. Vreeken, and M. Scheffler,
Identifying domains of applicability of machine learning models for materials science. Nat. Commun. 11, 4428 (2020); https://doi.org/10.1038/s41467-020-17112-9
Reprint download: pdf- A. Trunschke, C. Draxl, R. Schlögl and M. Scheffler,
Digitale Katalyse. Jahrbuch Jahrbuch / Max-Planck-Gesellschaft 2019 , 11659628 (2020).
Reprint download: mpg.de - A. Trunschke, G. Bellini, M. Boniface, S. J. Carey, J. Dong, E. Erdem, L. Foppa, W. Frandsen, M. Geske, L. M. Ghiringhelli, F. Girgsdies, R. Hanna, M. Hashagen, M. Hävecker, G. Huff, A. Knop-Gericke, G. Koch, P. Kraus, J. Kröhnert, P. Kube, S. Lohr, T. Lunkenbein, L. Masliuk, R. Naumann d’Alnoncourt, T. Omojola, Ch. Pratsch, S. Richter, C. Rohner, F. Rosowski, F. Rüther, M. Scheffler, R. Schlögl, A. Tarasov, D. Teschner, O. Timpe, P. Trunschke, Y. Wang, and S. Wrabetz,
Towards Experimental Handbooks in Catalysis. Topics in Catalysis 63, 1683 (2020); https://doi.org/10.1007/s11244-020-01380-2
Reprint download: pdf - C. Wouters, C. Sutton, L. M. Ghiringhelli, T. Markurt, R. Schewski, A. Hassa, H. von Wenckstern, M. Grundmann, M. Scheffler, and M. Albrecht,
Investigating the ranges of (meta)stable phase formation in (InxGa1-x)2O3: Impact of the cation coordination. Phys. Rev. Materials 4, 125001 (2020); https://doi.org/10.1103/PhysRevMaterials.4.125001
Reprint download: pdf, - M. Zacharias, M. Scheffler, and C. Carbogno,
Fully Anharmonic, Non-Perturbative Theory of Vibronically Renormalized Electronic Band Structures. Phys. Rev. B 102, 045126 (2020); https://doi.org/10.1103/PhysRevB.102.045126
Reprint download: pdf
2019
Articles
- A. Alvermann, A. Basermann, H.-J. Bungartz, C. Carbogno, D. Ernst, H. Fehske, Y. Futamura, M. Galgon, G. Hager, S. Huber, T. Huckle, A. Ida, A. Imakura, M. Kawai, S. Köcher, M. Kreutzer, P. Kus, B. Lang, H. Lederer, V. Manin, A. Marek, K. Nakajima, L. Nemec, K. Reuter, M. Rippl, M. Röhrig-Zöllner, T. Sakurai, M. Scheffler, C. Scheurer, F. Shahzad, D. Simoes Brambila, J. Thies, and G. Wellein,
Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects. Japan J. Indust. Appl. Math. 36, 699-717 (2019); https://doi.org/10.1007/s13160-019-00360-8
Reprint download: pdf - M. Andersen, S.V. Levchenko, M. Scheffler, and K. Reuter,
Beyond Scaling Relations for the Description of Catalytic Materials. ACS Catal. 9, 2752-2759 (2019); https://doi.org/10.1021/acscatal.8b04478
Reprint download: pdf - C.J. Bartel, C. Sutton, B.R. Goldsmith, R. Ouyang, C.B. Musgrave, L.M. Ghiringhelli, and M. Scheffler,
New Tolerance Factor to Predict the Stability of Perovskite Oxides and Halides. Sci. Adv. 5, eaav0693 (2019); https://doi.org/10.1126/sciadv.aav0693
Reprint download: pdf, Supplementary material: pdf - C. Draxl and M. Scheffler,
The NOMAD Laboratory: From Data Sharing to Artificial Intelligence. J. Phys. Mater. 2, 036001 (2019); https://doi.org/10.1088/2515-7639/ab13bb
Reprint download: pdf - B.R. Goldsmith, J. Florian, J.-X. Liu, Ph. Gruene, J.T. Lyon, D.M. Rayner, A. Fielicke, M. Scheffler, and L.M. Ghiringhelli,
Two-to-three dimensional transition in neutral gold clusters: The crucial role of van der Waals interactions and temperature. Phys. Rev. Mat. 3, 016002 (2019); https://doi.org/10.1103/PhysRevMaterials.3.016002
Reprint download: pdf - K.W. Jacobsen and M. Scheffler,
The role of data and artificial intelligence Research needs towards sustainable production of fuels and chemicals, 79-90 (2019).
Reprint download: pdf - P. Kůs, A. Marek, S.S. Köcher, H.-H. Kowalski, C. Carbogno, Ch. Scheurer, K. Reuter, M. Scheffler, and H. Lederer.
Optimizations of the Eigensolvers in the ELPA Library. Parallel Computing 85, 167 (2019); https://doi.org/10.48550/arXiv.1811.01277
Preprint download: Arxiv M.-O. Lenz, T. A. R. Purcell, D. Hicks, S. Curtarolo, M. Scheffler, C. Carbogno,
Parametrically constrained geometry relaxations for high-throughput materials science. npj Computational Materials 5, 123 (2019); https://doi.org/10.1038/s41524-019-0254-4
Reprint download: pdf- S.V. Levchenko and M. Scheffler,
Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations. Comput. Phys. Comm. 237, 42-46 (2019); https://doi.org/10.1016/j.cpc.2018.11.004
Reprint download: pdf C. Oses, E. Gossett, D. Hicks, F. Rose, M. Mehl, E. Perim, I. Takeuchi, S. Sanvito, M. Scheffler, Y. Lederer, O. Levy, C. Toher, and S. Curtarolo,
AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis. J. Chem. Inf. Model. 58, 2477 (2019); https:/doi.org/10.1021/acs.jcim.8b00393R. Ouyang, E. Ahmetcik, C. Carbogno, M. Scheffler, and L. M. Ghiringhelli,
Simultaneous Learning of Several Materials Properties from Incomplete Databases with Multi-Task SISSO. J. Phys. Mater. 2, 024002 (2019); https://doi.org/10.1088/2515-7639/ab077bR. Schewski, K. Lion, A. Fiedler, C. Wouters, A. Popp, S.V. Levchenko, T. Schulz, M. Schmidbauer, S. Bin Anooz, R. Grüneberg, Z. Galazka, G. Wagner, K. Irmscher, M. Scheffler, C. Draxl, and M. Albrecht,
Step-flow growth in homoepitaxy of β-Ga2O3 (100)—The influence of the miscut direction and faceting. APL Materials 7, 022515 (2019); https://doi.org/10.1063/1.5054943H. Shang, A. Argondizzo, S. Tan, J. Zhao, P. Rinke, C. Carbogno, M. Scheffler, and H. Petek,
Electron-phonon coupling in d-electron solids: A temperature-dependent study of rutile TiO2 by first-principles theory and two-photon photoemission. Phys. Rev. Research 1, 033153 (2019); https://doi.org/10.1103/PhysRevResearch.1.033153T. Shen, Z. Zhu, I.Y. Zhang, and M .Scheffler,
Massive-parallel implementation of the resolution-of-identity coupled-cluster approaches in the numeric atom-centered orbital framework for molecular systems. J. Chem. Theory Comput.15, 4721 (2019); https://doi.org/10.1021/acs.jctc.8b01294C. Sutton, L.M. Ghiringhelli, T. Yamamoto, Y. Lysogorskiy, L. Blumenthal, T. Hammerschmidt, J. Golebiowski, X. Liu, A. Ziletti, and M. Scheffler,
Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition. npj Computational Materials 5, 111 (2019); https://doi.org/10.1038/s41524-019-0239-3- A. Trunschke, Annette, C. Draxl, R. Schlögl, and M. Scheffler,
Digitale Katalyse
Download: pdf
Forschungsbericht 2019
- A. Trunschke, Annette, C. Draxl, R. Schlögl, and M. Scheffler,
Digitale Katalyse
Download: pdf
Articles
H. Wang, S.V. Levchenko, T. Schultz, N. Koch, M. Scheffler, and M Rossi,
Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H‐Si (111). Adv. Electron. Mater. 5, 180091 (2019); https://doi.org/10.1002/aelm.201800891I.-Y. Zhang, A.J. Logsdail, X. Ren, S.V. Levchenko, L.M. Ghiringhelli, and M. Scheffler,
Main-group test set for materials science and engineering with user-friendly graphical tools for error analysis: Systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations. New J. Phys. 21, 013025 (2019); https://doi.org/10.1088/1367-2630/aaf751Y. Zhou, M. Scheffler, and L.M.Ghiringhelli,
Determining Surface Phase Diagrams Including Anharmonic Effects. Phys. Rev. B 100, 174106 (2019); https://doi.org/10.1103/PhysRevB.100.174106
2018
Articles
C. Draxl and M. Scheffler,
NOMAD: The FAIR Concept for Big-Data-Driven Materials Science. Invited Review for MRS Bulletin 43, 676-682 (2018); https://doi.org/10.1557/mrs.2018.208S. Kokott, S.V. Levchenko, P. Rinke, and M. Scheffler,
First-principles supercell calculations of small polarons with proper account for long-range polarization effects. New J. Phys. 20, 033023 (2018); https://doi.org/10.1088/1367-2630/aaaf44C. Oses, E. Gossett, D. Hicks, F. Rose, M.J. Mehl, E. Perim, I. Takeuchi, S. Sanvito, M. Scheffler, Y. Lederer, O. Levy, C. Toher, and S. Curtarolo,
AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis. J. Chem. Inf. Model 58, 2477-2490 (2018); https://doi.org/10.1021/acs.jcim.8b00393- R. Ouyang, S. Curtarolo, E. Ahmetcik, M. Scheffler, and L.M. Ghiringhelli,
SISSO: a compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates . Phys. Rev. Mat. 2, 083802 (2018).
Reprint download: pdf, Supplementary material: pdf K. Rasim, R. Ramlau, A. Leithe-Jasper, T. Mori, U. Burkhardt, H. Borrmann, W. Schnelle, C. Carbogno, M. Scheffler, and Y. Grin,
Local Atomic Arrangements and Band Structure of Boron Carbide. Angew. Chem. 57, 6130 –6135 (2018); https://doi.org/10.1002/anie.201800804- M. Scheffler and C. Draxl,
Ein FAIRes Datenkonzept der von Big Data gesteuerten Materialwissenschaften. Jahrbuch / Max-Planck-Gesellschaft (2018).
Publisher version: https://www.mpg.de/12066184/fhi-berlin_jb_2018?c=12090594 H. Shang, N. Raimbault, P. Rinke, M. Scheffler, M. Rossi, and C. Carbogno,
All-Electron, Real-Space Perturbation Theory for Homogeneous Electric Fields: Theory, Implementation, and Application within DFT. New J. Phys. 20, 073040 (2018); https://doi.org/10.1088/1367-2630/aace6dG.-X. Zhang, A. Reilly, A. Tkatchenko, and M. Scheffler,
Performance of various density-functional approximations for cohesive properties of 64 bulk solids. New J. Phys. 20, 063020 (2018); https://doi.org/10.1088/1367-2630/aac7f0A. Ziletti, D. Kumar, M. Scheffler, and L.M. Ghiringhelli,
Insightful classification of crystal structures using deep learning. Nat. Commun. 9 , 2775 (2018); https:/doi.org/10.1038/s41467-018-05169-6
2017
Articles
- A. Bhattacharya, C. Carbogno, B. Böhme, M. Baitinger, Y. Grin, and M. Scheffler,
Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking. Phys. Rev. Lett. 118, 236401 (2017).
Reprint download: pdf - C. Carbogno, R. Ramprasad, and M. Scheffler,
Ab initio Green-Kubo Approach for the Thermal Conductivity of Solids. Phys. Rev. Lett. 118, 175901 (2017).
Reprint download: pdf - C. Draxl, F. Illas, and M Scheffler,
Computational materials: Open data settled in materials theory, Nat. 548, 523 (2017).
Reprint download: pdf - L.M. Ghiringhelli, C. Carbogno, S.V. Levchenko, F. Mohamed, G. Huhs, M. Lueders, M. Oliveira, and M. Scheffler,
Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats. npj Computational Materials 3, 46 (2017).
Reprint download: pdf, Supplementary material: pdf DOI: 10.1038/s41524-017-0048-5. - L.M. Ghiringhelli, J. Vybiral, E. Ahmetcik, R. Ouyang, S.V. Levchenko, C. Draxl, and M. Scheffler,
Learning physical descriptors for materials science by compressed sensing. New J. Phys. 19, 023017 (2017).
Reprint download: pdf DOI: 10.1088/1367-2630/aa57bf. - B.R. Goldsmith, M. Boley, J. Vreeken, M. Scheffler, and L.M. Ghiringhelli,
Uncovering structure-property relationships of materials by subgroup discovery. New J. Phys. 19, 013031 (2017).
Reprint download: pdf, Supplementary material: pdf DOI: 10.1088/1367-2630/aa57c2. - J.P. Perdew, W. Yang, K. Burke, Z. Yang, E.K.U. Gross, M. Scheffler, G.E. Scuseria, T.M. Henderson, I.Y. Zhang, A. Ruzsinszky, H. Peng, J. Sun, E. Trushin, and A. Görling,
Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory. PNAS 114, 11 (2017).
Reprint download: pdf DOI: 10.1073/pnas.1621352114. - H. Shang, C. Carbogno, P. Rinke, and M. Scheffler,
Lattice Dynamics Calculations based on Density-functional Perturbation Theory in Real Space. Comp. Phys. Comm. 215, 26-29 (2017).
Reprint download: pdf DOI:10.1016/j.cpc.2017.02.001.
2016
Articles
- V. Atalla, I.Y. Zhang, O.T. Hofmann, X. Ren, P. Rinke, and M. Scheffler,
Enforcing the linear behavior of the total energy with hybrid functionals: Implications for charge transfer, interaction energies, and the random-phase approximation. Phys. Rev. B 94, 035140 (2016).
Reprint download: pdf - M. Casadei, X. Ren, P. Rinke, A. Rubio, and M. Scheffler,
Density functional theory study of the α-γ phase transition in cerium: Role of electron correlation and f-orbital localization. Phys. Rev. B 93, 075153 (2016).
Reprint download: pdf - L.M. Ghiringhelli, C. Carbogno, S. Levchenko, F. Mohamed, G. Huhs, M. Lueders, M. Oliveira, and M. Scheffler,
Towards a Common Format for Computational Materials Science Data. Published as "Ψk Scientific Highlight of the Month", n. 131 (July 2016).
Reprint download: pdf - R.M. Nieminen, S. Bonella, L. Drury, M. Scheffler, and E. Molinari,
Three European Centers of Excellence in Computational Science. Psik Scientific Highlight Of The Month, 133 (2016).
Reprint download: pdf - M. Scheffler and D. Hoffmann,
Obituary: Walter Kohn (1923–2016). Nat. Mater. 15, 704 (2016).
Reprint download: pdf - M. Scheffler and D. Hoffmann,
Zum Gedenken an Walter Kohn. Phys. J. 15, 7 (2016).
Reprint download: pdf - K. Schwarz, L.J. Sham, A.E. Mattsson, and M. Scheffler,
Obituary for Walter Kohn (1923–2016). Computation 4, 40 (2016).
Reprint download: pdf - I.Y. Zhang, P. Rinke, J.P. Perdew, and M. Scheffler,
Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation. Phys. Rev. Lett. 117, 133002 (2016).
Reprint download: pdf - I.Y. Zhang, P. Rinke, and M. Scheffler,
Wave-function inspired density functional applied to the H2/H2+ challenge. New J. Phys. 18, 073026 (2016).
Reprint download: pdf
2015
Articles
- L.M. Ghiringhelli, J. Vybiral, S.V. Levchenko, C. Draxl, and M. Scheffler,
Big Data of Materials Science: Critical Role of the Descriptor. Phys. Rev. Lett. 114, 105503 (2015).
Reprint download: pdf, Supplementary material: pdf - M. Hellgren, F. Caruso, D.R. Rohr, X. Ren, A. Rubio, M. Scheffler, and P. Rinke,
Static correlation and electron localization in molecular dimers from the self-consistent RPA and GW approximation. Phys. Rev. B 91, 165110 (2015).
Reprint download: pdf - M.J. Hoffmann, M. Scheffler, and K. Reuter,
Multi-lattice Kinetic Monte Carlo Simulations from First Principles: Reduction of the Pd(100) Surface Oxide by CO. ACS Catalysis 5, 1199-1209 (2015).
Reprint download: pdf - O.T. Hofmann, P. Rinke, M. Scheffler, and G. Heimel,
Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE. ACS Nano 9, 5391–5404 (2015).
Reprint download: pdf - F. Knuth, C. Carbogno, V. Atalla, V. Blum, and M. Scheffler,
All-electron Formalism for Total Energy Strain Derivatives and Stress Tensor Components for Numeric Atom-Centered Orbitals. Comp. Phys. Comm. 190, 33–50 (2015).
Reprint download: pdf - S.V. Levchenko, X. Ren, J. Wieferink, P. Rinke, V. Blum, M. Scheffler, and R. Johanni,
Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework. Comp. Phys. Comm. 192, 60-69 (2015).
Reprint download: pdf - X. Ren, N. Marom, F. Caruso, M. Scheffler, and P. Rinke,
Beyond the GW approximation: A second-order screened exchange correction. Phys. Rev. B 92, 081104 (2015).
Reprint download: pdf - N.A. Richter, F. Stavale, S.V. Levchenko, N. Nilius, H.-J. Freund, and M. Scheffler,
Defect complexes in Li-doped MgO. Phys. Rev. B 91, 195305 (2015).
Reprint download: pdf - A. Ruzsinszky, I.Y. Zhang, and M. Scheffler,
Insight into organic reactions from the direct random phase approximation and its corrections. J. Chem. Phys. 143, 144115 (2015).
Reprint download: pdf - F. Schubert, K. Pagel, M. Rossi, S. Warnke,M. Salwiczek, B. Koksch, G. von Helden, V. Blum, C. Baldauf, and M. Scheffler,
Native like helices in a specially designed b peptide in the gas phase. Phys. Chem. Chem. Phys. 17, 5376 (2015).
Reprint download: pdf - F. Schubert, M. Rossi, C. Baldauf, K. Pagel, S. Warnke, G. von Helden, F. Filsinger, P. Kupser, G. Meijer, M. Salwiczek, B. Koksch, M. Scheffler, and V. Blum,
Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H+ vs. Ac-Lys-Ala19 + H+ and the current reach of DFT. Phys. Chem. Chem. Phys. 17, 7373-7385 (2015).
Reprint download: pdf - H. Sezen, H. Shang, F. Bebensee, C. Yang, M. Buchholz, A. Nefedov, S. Heissler, Ch. Carbogno, M. Scheffler, P. Rinke, and Ch. Wöll,
Evidence for photogenerated intermediate hole polarons in ZnO. Nat. Commun. 6, 6901 (2015).
Reprint download: pdf, Supplementary material: pdf - M.J. van Setten, F. Caruso, S. Sharifzadeh, X. Ren, M. Scheffler, F. Liu, J. Lischner, L. Lin, J.R. Deslippe, S.G. Louie, C. Yang, F. Weigend, J.B. Neaton, F. Evers, and P. Rinke,
GW 100: Benchmarking G0W0 for molecular systems. J. Chem. Theory Comput. 11, 5665-5687 (2015).
Reprint download: pdf
2014
Articles
- S. Bhattacharya, S. Levchenko, L.M. Ghiringhelli and M. Scheffler,
Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: Benchmark of cascade genetic algorithms. New J. Phys. 16, 123016 (2014).
Reprint download: pdf Ch. Carbogno, C.G. Levi, C.G. Van de Walle, and M. Scheffler,
Ferroelastic switching of doped zirconia: Modeling and understanding from first principles. Phys. Rev. B 90, 144109 (2014).
Reprint download: pdf- F. Caruso, V. Atalla, X. Ren, A. Rubio, M. Scheffler, and P. Rinke
First-Principles Description of Charge Transfer in Donor-Acceptor Compounds from Self-Consistent Many-Body Pertubation Theory. Phys. Rev. B 90, 085141 (2014).
Reprint download: pdf - W. Liu, A. Tkatchenko, and M. Scheffler,
Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces. Acc. Chem. Res. 47, 3369-3377 (2014).
Reprint download: pdf - M. Rossi, S. Chutia, M. Scheffler, and V. Blum,
Validation Challenge of Density-Functional Theory for Peptides - Example of Ac-Phe-Ala5-LysH+. J. Phys. Chem. A 118, 7349 - 7359 (2014).
Reprint download: pdf DOI: 10.1021/jp412055r. - Q. Yan, A. Janotti, M. Scheffler, and Ch.G. Van de Walle,
Origins of optical absorption and emission lines in AlN. Appl. Phys. Lett. 105, 111104 (2014).
Reprint download: pdf - Q. Yan, P. Rinke, A. Janotti, M. Scheffler, and Ch.G. Van de Walle,
Effects of strain on the band structure of group-III nitrides. Phys. Rev. B 90, 125118 (2014).
Reprint download: pdf
2013
Articles
- V. Atalla, M. Yoon, F. Caruso, P. Rinke, and M. Scheffler,
Hybrid density functional theory meets quasiparticle calculations: A consistent electronic structure approach. Phys. Rev. B 88, 165122 (2013).
Reprint download: pdf C. Baldauf, K. Pagel, S. Warnke, G. von Helden, B. Koksch, V. Blum, and M. Scheffler,
How Cations Change Peptide Structure. Accepted to Chem. - A European J. (May 15, 2013).
Preprint download: pdf, Supplementary material: pdf DOI: 10.1002/chem.201204554.- S. Bhattacharya, S. Levchenko, L.M. Ghiringhelli, and M. Scheffler,
Stability and Metastability of Clusters in a Reactive Atmosphere: Theoretical Evidence for Unexpected Stoichiometries of MgMOx. Phys. Rev. Lett. 111, 135501 (2013).
Reprint download: pdf, Supplementary material: pdf - F. Caruso, D.R. Rohr, M. Hellgren, X. Ren, P. Rinke, A. Rubio, and M. Scheffler
Bond Breaking and Bond Formation: How Electron Correlation is Captured in Many-Body Perturbation Theory and Density-Functional Theory. Phys. Rev. Lett. 110, 146403 (2013).
Reprint download: pdf, Supplementary material: pdf - F. Caruso, P. Rinke, X. Ren, A. Rubio, and M. Scheffler,
Self-consistent GW: an all-electron implementation with localized basis functions. Phys. Rev. B 88, 075105 (2013).
Reprint download: pdf - L.M. Ghiringhelli, P. Gruene, J.T. Lyon, D.M. Rayner, G. Meijer, A. Fielicke, and M. Scheffler,
Not so loosely bound rare gas atoms: finite-temperature vibrational fingerprints of neutral gold-cluster complexes. New J. Phys. 15, 083003 (2013).
Reprint download: pdf - K. Hansen, G. Montavon, F. Biegler, S. Fazli, M. Rupp, M. Scheffler, O.A. von Lilienfeld, A. Tkatchenko, and K.-R. Müller,
Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies. J. Chem. Theory Comput.9, 3404-3419 (2013).
Reprint download: pdf DOI: 10.1021/ct400195d. - O.T. Hofmann, J.C. Deinert, Y. Xu, P. Rinke, J. Stähler, M. Wolf, and M. Scheffler,
Large work function reduction by adsorption of a molecule with a negative electron affinity: Pyridine on ZnO(10-10) . J. Chem. Phys. 139, 174701 (2013).
Reprint download: pdf - O.T. Hofmann, V. Atalla, N. Moll, P. Rinke, and M. Scheffler,
Interface dipoles of organic molecules on Ag(111) in hybrid density-funktional theory. New J. Phys. 15, 123028 (2013).
Reprint download: pdf. DOI: 10.1088/1367-2630/15/12/123028/article - T. Kendelewicz, S. Kaya, J.T. Newberg, H. Bluhm, N. Mulakaluri, W. Moritz, M. Scheffler, A. Nilsson, R. Pentcheva, and G.E. Brown, Jr.,
X-ray Photoemission and Density Functional Theory Study of the Interaction of Water Vapor with Fe3O4(001)Surface at Near-Ambient Conditions. J. Phys. Chem. C 117, 2719 (2013).
Reprint download: pdf - W. Liu, V.G. Ruiz, G.-X. Zhang, B. Santra, X. Ren, M. Scheffler, and A. Tkatchenko,
Structure and energetics of benzene adsorbed on transition-metal surfaces: Density-functional theory with van der Waals interactions including collective substrate response. New J. Phys. 15, 053043 (2013).
Reprint download: pdf - L. Nemec, V. Blum, P. Rinke, and M. Scheffler,
Thermodynamic Equilibrium Conditions of Graphene Films on SiC. Phys. Rev. Lett. 111, 065502 (2013).
Reprint download: pdf, Supplementary material: pdf.DOI:10.1103/PhysRevLett.111.065502. - X. Ren, P. Rinke, G.E. Scuseria, and M. Scheffler,
Renormalized Second-order Perturbation Theory for The Electron Correlation Energy: Concept, Implementation, and Benchmarks. Phys. Rev. B 88, 035120 (2013).
Reprint download: pdf. DOI: 10.1103/PhysRevB.88.035120. - N.A. Richter, S. Sicolo, S.V. Levchenko, J. Sauer, and M. Scheffler,
Concentration of Vacancies at Metal Oxide Surfaces: Case Study of MgO (100). Phys. Rev. Lett. 111, 045502 (2013).
Reprint download: pdf, Supplementary material: pdf - M. Rossi, M. Scheffler, and V. Blum,
Impact of Vibrational Entropy on the Stability of Unsolvated Peptide Helices with Increasing Length. J. Phys. Chem. B 117 (18), 5574-5584 (2013).
Reprint download: pdf, DOI: 10.1021/jp402087e. - B. Santra, J. Klimes, A. Tkatchenko, D. Alfè, B. Slater, A. Michaelides, R. Car, and M. Scheffler,
On the Accuracy of van der Waals Inclusive Density-Functional Theory Exchange-Correlation Functionals for Ice at Ambient and High Pressures. J. Chem. Phys. 139, 154702 (2013).
Reprint download: pdf - R. Schlesinger, Y. Xu, O.T. Hofmann, S. Winkler, J. Frisch, J. Niederhausen, A. Volmer, S. Blumstengel, F. Henneberger, P. Rinke, M. Scheffler, and N. Koch,
Controlling the work function of ZnO and the energy-level alignment at the interface to organic semiconductors with a molecular electron acceptor. Phys. Rev. B 87, 155311 (2013).
Reprint download: pdf - T. Schumann, M. Dubslaff, M.H. Oliveira Jr, M. Hanke, F. Fromm, T. Seyller, L. Nemec, V. Blum, M. Scheffler, J.M. J Lopes, and H. Riechert,
Structural investigation of nanocrystalline graphene grown on (6√3×6√3) R30°-reconstructed SiC surfaces by molecular beam epitaxy. New J. Phys. 15, 123034 (2013).
Reprint download: pdf - Y. Xu, O.T. Hofmann, R. Schlesinger, S. Winkler, J. Frisch, J. Niederhausen, A. Vollmer, S. Blumstengel, F. Henneberger, N. Koch, P. Rinke, and M. Scheffler,
Space Charge Transfer in Hybrid Inorganic-Organic Systems. Phys. Rev. Lett. 111, 226802 (2013).
Reprint download: pdf, Supplementary material: pdf - J. Yu, M. Scheffler, and H. Metiu,
Oxidative Dehydrogenation of Methane by Isolated Vanadium Oxide Clusters Supported on Au (111) and Ag (111) Surfaces. J. Phys. Chem. C 117, 18475-18483 (2013).
Reprint download: pdf - I.Y. Zhang, X. Ren, P. Rinke, V. Blum, and M. Scheffler,
Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar. New J. Phys. 15, 123033 (2013).
Reprint download: pdf
2012
Articles
- F. Caruso, P. Rinke, X. Ren, M. Scheffler, and A. Rubio,
Unified description of ground and excited states of finite systems: The self-consistent GW approach. Phys. Rev. B 86, 081102(R) (2012).
Reprint download: pdf - M. Casadei, X. Ren, P. Rinke, A. Rubio, and M. Scheffler,
Density-functional theory for ƒ-electron systems: The α - γ phase transition in cerium. Phys. Rev. Lett. 109, 146402 (2012).
Reprint download: pdf - H. Jiang, R.I. Gómez-Abal, X.-Z. Li, C. Meisenbichler, C. Ambrosch-Draxl, and Matthias Scheffler,
FHI-gap: A GW code based on the all-electron augmented plane wave method. Comp. Phys. Com. 184, 348-366 (2012).
Reprint download: pdf - H. Jiang, P. Rinke, and M. Scheffler,
Electronic properties of lanthanide oxides from the GW perspective. Phys. Rev. B 86, 125115 (2012).
Reprint download: pdf - H.-J. Kim, A. Tkatchenko, J.-H. Cho, and M. Scheffler,
Benzene Adsorbed on Si(001): The Role of Electron Correlation and Finite Temperature. Phys. Rev. B 85(R), 041403 (2012).
Reprint download: pdf, Supplementary material: pdf - X.Z. Li, R. Gómez-Abal, H. Jiang, C. Ambrosch-Draxl, and M. Scheffler,
Impact of widely used approximations to the G0W0 method: An all-electron perspective. New J. Phys. 14, 023006 (2012).
Reprint download: pdf - W. Liu, A. Savara, X. Ren, W. Ludwig, K.-H. Dostert, S. Schauermann, A. Tkatchenko, H.-J. Freund, and M. Scheffler,
Toward Low-Temperature Dehydrogenation Catalysis: Isophorone Adsorbed"on Pd(111). J. Phys. Chem. Lett. 3, 582-586 (2012).
Reprint download: pdf Supplementary material: pdf - W. Liu, J. Carrasco, B. Santra, A. Michaelides, M. Scheffler, and A. Tkatchenko,
Benzene Adsorbed on Metals: Concerted Effect of Covalency and van der Waals Bonding. Phys. Rev. B 86, 245405 (2012).
Preprint download: pdf - N. Marom, F. Caruso, X. Ren, O. Hofmann, T. Körzdörfer, J. R. Chelikowsky, A. Rubio, M. Scheffler, and P. Rinke,
Benchmark of GW Methods for Azabenzenes. Phys. Rev. B 86, 245127 (2012).
Reprint download: pdf - A. Michaelides and M. Scheffler,
An Introduction to the Theory of Crystalline Elemental Solids and their Surfaces.
In Surface and Interface Science Volume 1, ISBN 978-3-527-41156-6, edited by K. Wandelt, p. 13-72 (2012).
Preprint download: pdf - J. Paier, X. Ren, P. Rinke, G.E. Scuseria, A. Grüneis, G. Kresse, and M. Scheffler,
Assessment of correlation energies based on the random-phase approximation. New J. Phys. 14, 043002 (2012).
Reprint download: pdf - R. Ramprasad, H. Zhu, P. Rinke, and M. Scheffler,
New perspective on formation energies and energy levels of point defects in non-metals. Phys. Rev. Lett. 108, 0666404 (2012).
Reprint download: pdf - X. Ren, P. Rinke, V. Blum, J. Wieferink, A. Tkatchenko, A. Sanfilippo, K. Reuter, and M. Scheffler,
Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2, and GW with numeric atom-centered orbital basis functions. New J. Phys. 14, 053020 (2012).
Reprint download: pdf X. Ren, P. Rinke, C. Joas, and M. Scheffler,
Invited Review: Random-phase approximation and its applications in computational chemistry and materials science. J. Mater. Sci. 47, 7447–7471 (2012).
Reprint download: pdf- P. Rinke, A. Schleife, E. Kioupakis, A. Janotti, C. Rödl, F. Bechstedt, M. Scheffler, and C. G. Van de Walle,
First-principles optical spectra of F centers in MgO. Phys. Rev. Lett. 108, 126404 (2012).
Reprint download: pdf - V.G. Ruiz, W. Liu, E. Zojer, M. Scheffler, and A. Tkatchenko,
Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems. Phys. Rev. Lett. 108, 146103 (2012).
Reprint download: pdf, Supplementary material: pdf - A. Tkatchenko, R.A. DiStasio Jr., R. Car, and M. Scheffler,
Accurate and Efficient Method for Many-Body van der Waals Interactions. Phys. Rev. Lett. 108, 236402 (2012).
Reprint download: pdf - Q. Yan, A. Janotti, M. Scheffler, and C.G. Van de Walle,
Role of nitrogen vacancies in the luminescence of Mg-doped GaN. Appl. Phys. Lett. 100, 142110 (2012).
Reprint download: pdf - Q. Yan, P. Rinke, M. Winkelnkemper, A. Qteish, D. Bimberg, M. Scheffler, and C.G. Van de Walle,
Strain effects and band parameters in MgO, ZnO, and CdO. Appl. Phys. Lett. 101, 152105 (2012).
Reprint download: pdfSupplementary material: pdf
2011
Articles
- S. Arndt, G. Laugel, S. Levchenko, R. Horn, M. Baerns, M. Scheffler, R. Schlögl, and R. Schomäcker,
A critical assessment of Li/MgO-based catalysts for the oxidative coupling of methane. Cat. Rev. Science and Engineering 53, 424-514 (2011).
Reprint download: pdf - E.C. Beret, L.M. Ghiringhelli, and M. Scheffler,
Free gold clusters: Beyond the static, mono-structure description. Faraday Discuss. 152 (1), 153-167 (2011).
Reprint download: pdf - S.K. Estreicher, D.J. Backlund, C. Carbogno, and M. Scheffler,
Activation Energies for Diffusion of Defects in Si: The Role of the Exchange-Correlation Functional. Angew. Chem. Int. Ed., 50, 1-6 (2011).
Reprint download: pdf - K.A. Fichthorn, Y. Tiwary, T. Hammerschmidt, P. Kratzer, and M. Scheffler,
Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties. Phys. Rev. B 83, 195328 (2011).
Reprint download: pdf - H.-J. Freund, G. Meijer, M. Scheffler, R. Schlögl, and M. Wolf,
CO oxidation as a prototypical reaction for heterogeneous processes. Angew. Chem. Int. 50, 10064 (2011).
Reprint download: pdf - N. Marom, A. Tkatchenko, M. Rossi, V.V. Gobre, O. Hod, M. Scheffler, and L. Kronik,
Dispersion interactions with density-functional theory: Benchmarking semi-empirical and inter-atomic pair-wise corrected density functionals. J. Chem. Theory Comput. 7 3944-3951 (2011).
Reprint download: pdf - X. Ren, A. Tkatchenko, P. Rinke, and M. Scheffler,
Beyond the random-phase approximation for the electron correlation Energy: The Importance of single excitations. Phys. Rev. Lett. 106, 153003 (2011).
Reprint download: pdf - B. Santra, J. Klimeš, D. Alfè, A. Tkatchenko, B. Slater, A. Michelides, R. Car, and M. Scheffler,
Hydrogen bonds and van der Waals forces in ice at ambient and high pressures. Phys. Rev. Lett. 107, 185701 (2011).
Reprint download: pdf, supplementary material: pdf - A. Tkatchenko, M. Rossi, V. Blum, J. Ireta, and M. Scheffler,
Unraveling the stability of polypeptide helices: Critical role of van der waals interactions. Phys. Rev. Lett. 106, 118102 (2011).
Reprint download: pdf, supplementary material: pdf - Q. Yan, P. Rinke, M. Winkelnkemper, A. Qteish, D. Bimberg, M. Scheffler, and C.G. Van de Walle,
Band parameters and strain effects in ZnO and group-III nitrides. Semicond. Sci. Technol. 26, 014037 (2011).
Reprint download: pdf - M. Yoon, Y. Miyamoto, and M. Scheffler,
Enhanced dipole moments in photo-excited TTF-TCNQ dimers. New J. Phys. 13, 073039 (2011).
Reprint download: pdf - G.X. Zhang, A. Tkatchenko, J. Paier, H. Appel, and M. Scheffler,
Van der Waals interactions in ionic and semiconductor solids. Phys. Rev. Lett. 107, 245501 (2011).
Reprint download: pdf, supplementary material: pdf
2010
Articles
- T. Hammerschmidt, P. Kratzer, and M. Scheffler,
"Erratum: Analytic many-body potential for InAs/GaAs surfaces and nanostructures: Formation energy of InAs quantum dots" Phys. Rev. B 77, 235303 (2008) (2 pages). Phys. Rev. B 81, 159905(E) (2010).
Reprint download: pdf - S.J. Hashemifar, P. Kratzer, M. Scheffler,
"Stable structure and magnetic state of ultrathin CrAs films on GaAs(001): A density functional theory study" (8 pages). Phys. Rev. B 82, 214417 (2010).
Reprint download: pdf - P. Havu, V. Blum, V. Havu, P. Rinke, and M. Scheffler,
"Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory" (4 pages). Phys. Rev. B 82, 161418(R) (2010) .
Reprint download: pdf
Supplementary material - Methodological aspects and detailed comparisonof reconstruction geometry to literature: pdf
Selected for Virtual Journal of Nanoscale Science andTechnology 22, Issue 19 (November 1, 2011). - H. Jiang, R.I. Gomez-Abal, P. Rinke, and M. Scheffler,
"Electronic band structure of zirconia and hafnia polymorphs from the GW perspective" (9 pages). Phys. Rev. B 81, 085119 (2010).
Reprint download: pdf - H. Jiang, H., R.I. Gomez-Abal, P. Rinke, and M. Scheffler,
"First-principles modeling of localized d states with the GW@LDA+U approach" (16 pages). Phys. Rev. B 82, 045108 (2010).
Reprint download: pdf - N. Marom, A. Tkatchenko, M. Scheffler, and L. Kronik,
"Describing both dispersion interactions and electronic structure using density functional theory: The case of metal-phthalocyanine dimers". J.Chem. Theory Comput. 6, 81-90 (2010).
Reprint download: pdf - A. Michaelides and M. Scheffler,
"An introduction to the theory of metal surfaces". To appear in: Textbook of Surface and Interface Science, Vol. I. (Ed.) K. Wandelt, Wiley-VCH (2010).
Preprint download: pdf - N. Mulakaluri, R. Pentcheva, and M. Scheffler,
"Coverage-dependent adsorption mode of water on Fe3O4(001): Insights from first principles calculations". J. Phys. Chem. C 114, 11148–11156 (2010).
Reprint download: pdf - P. Myrach, N. Nilius, S. Levchenko, A. Gonchar, T. Risse, K.-P. Dinse, L.A. Boatner, W. Frandsen, R. Horn, H.-J. Freund, R. Schlögl, and M. Scheffler,
"Temperature-dependent morphology, magnetic, and optical properties of Li-doped MgO". ChemCatChem 2, 854-862 (2010).
Reprint download: pdf - S. Piccinin, N.L. Nguyen, C. Stampfl, and M. Scheffler,
"First-principles study of the mechanism of ethylene epoxidation over Ag-Cu particles". J. Mater. Chem. 20, 10521-10527 (2010).
Reprint download: pdf - S. Piccinin, S. Zafeiratos, C. Stampfl, T.W. Hansen, M. Hävecker, D. Teschner, V.I. Bukhtiyarov, F. Girgsdies, A. Knop-Gericke, R. Schlögl, and M. Scheffler,
"Alloy catalyst in a reactive environment: The example of Ag-Cu particles for ethylene epoxidation" (4 pages). Phys. Rev. Lett. 104, 035503 (2010).
Reprint download: pdf - M. Rossi, V. Blum, P. Kupser, G. von Helden, F. Bierau, K. Pagel, G. Meijer, and M. Scheffler,
"Secondary structure of Ac-Alan-LysH+ polyalanine peptides (n=5,10,15) in vacuo: Helical or not?". J. Phys. Chem. Lett. 1, 3465-3470 (2010).
Reprint download: pdf
Supplementary material - Detailed development of the H-bond network ofAc-Ala15-LysH+ during our AIMD simulation: pdf
A movie can be found at Ala15-unfolding - A. Tkatchenko, L. Romaner, O.T. Hofmann, E. Zojer, C. Ambrosch-Draxl, and M. Scheffler,
"Van der Waals interactions between organic adsorbates and at organic/inorganic interfaces". MRS Bulletin 35, 435-442 (2010).
Reprint download: pdf - H. Wu, A. Stroppa, S. Sakong, S. Picozzi, M. Scheffler, and P. Kratzer,
"Magnetism in C or N-doped MgO and ZnO: A density-functional study of impurity pairs" (4 pages). Phys. Rev. Lett. 105, 267203 (2010).
Reprint download: pdf - Q. Yan, P. Rinke, M. Scheffler, and C.G. Van de Walle,
"Role of strain in polarization switching in semipolar InGaN/GaN quantum wells" (3 pages). Appl. Phys. Lett. 97, 181102 (2010).
Reprint download: pdf
2009
Articles
- V. Blum, R. Gehrke, F. Hanke, P. Havu, V. Havu, X. Ren, K. Reuter, and M. Scheffler,
"Ab initio molecular simulations with numeric atom-centered orbitals". Comp. Phys. Comm. 180, 2175-2196 (2009).
Reprint download: pdf - J.M. Carlsson, F. Hanke, S. Linic, and M. Scheffler,
"Two-step mechanism for low-temperature oxidation of vacancies in graphene". Phys. Rev. Lett. 102, 166104 (2009).
Reprint download: pdf - J. Carrasco, J., A. Michaelides, and M. Scheffler,
"Insight from first principles into the nature of the bonding between water molecules and 4d metal surfaces" (11 pages). J. Chem. Phys. 130, 184707 (2009).
Reprint download: pdf Ch. Freysoldt, P. Rinke, and M. Scheffler,
"Controlling polarization at insulating surfaces: Quasiparticle calculations for molecules adsorbed on insulator films". Phys. Rev. Lett. 103, 056803 (2009).
Reprint download: pdf- B. Hülsen, M. Scheffler, and P. Kratzer,
"Structural stability and magnetic and electronic properties of Co2MnSi(001)/MgO heterostructures: A density-functional theory study". Phys. Rev. Lett. 103, 046802 (2009).
Reprint download: pdf - B. Hülsen, M. Scheffler, and P. Kratzer,
"Thermodynamics of the Heusler alloy Co2-xMn1+xSi: A combined density functional theory and cluster expansion study" (9 pages). Phys. Rev. B 79, 094407 (2009).
Reprint download: pdf - V. Havu, V. Blum, P. Havu, and M. Scheffler,
"Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions". J. Comp. Phys. 228, 8367-8379 (2009).
Reprint download: pdf - J. Ireta and M. Scheffler,
"Density functional theory study of the conformational space of an infinitely long polypeptide chain" (5 pages). J. Chem. Phys. 131, 085104 (2009).
Reprint download: pdf - H. Jiang, R.I. Gómez-Abal, P. Rinke, and M. Scheffler,
"Localized and itinerant states in lanthanide oxides united by GW @ LDA + U". Phys. Rev. Lett. 102, 126403 (2009).
Reprint download: pdf - P. Kratzer, A. Chakrabarti, Q.K.K. Liu, and M. Scheffler,
"Theory of shape evolution of InAs quantum dots on In0:5Ga0:5As/InP(001) substrate" (16 pages). New J. Phys. 11, 073018 (2009).
Reprint download: pdf - H. Meskine, S. Matera, M. Scheffler, K. Reuter, and H. Metiu,
"Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations". Surf. Sci. 603, 1724-1730 (2009).
Reprint download: pdf - N. Mulakaluri, R. Pentcheva, M. Wieland, W. Moritz, and M. Scheffler,
"Partial dissociation of water on Fe3O4(001): Adsorbate induced charge and orbital order". Phys. Rev. Lett. 103, 176102 (2009).
Reprint download: pdf - R. Pentcheva, R., N. Mulakaluri, W.E. Pickett, H.-G. Kleinhenz, W. Moritz, and M. Scheffler,
"Compensation mechanisms and functionality of transition metal oxide surfaces and Interfaces: A density functional theory study". In: High Performance Computing in Science and Engineering. (Eds.) S. Wagner, M. Steinmetz, A. Bode, and M. Brehm. Springer Berlin Heidelberg 2009, 709-717. DOI: 10.1007/978-3-540-69182-2.
Preview download: pdf - S. Piccinin, C. Stampfl, and M. Scheffler,
"Ag-Cu alloy surfaces in an oxidizing environment: A first-principles study". Surf. Sci. 603, 1467-1475 (2009).
Reprint download: pdf - X. Ren, P. Rinke, and M. Scheffler,
"Exploring the random phase approximation: Application to CO adsorbed on Cu(111)" [8 pages]. Phys. Rev. B 80, 045402 (2009).
Reprint download: pdf - M. Richter, A. Carmele, S. Butscher, N. Bücking, F. Milde, P. Kratzer, M. Scheffler, and A. Knorr,
"Two-dimensional electron gases: Theory of ultrafast dynamics of electron-phonon interactions in graphene, surfaces, and quantum wells" (7 pages). J. Appl. Phys. 105, 122409 (2009).
Reprint download: pdf - P. Rinke, A. Janotti, M. Scheffler, and C.G. Van de Walle,
"Defect formation energies without the band-gap problem: Combining density-functional theory and the GW approach for the silicon self-interstitial". Phys. Rev. Lett. 102, 026402 (2009).
Reprint download: pdf - B. Santra, A. Michaelides, and M. Scheffler,
"Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations " (9 pages). J. Chem. Phys. 131, 124509 (2009).
Reprint download: pdf - J. Schnadt, J. Knudsen, X.L. Hu, A. Michaelides, R.T. Vang, K. Reuter, Z. Li, E. Lægsgaard, M. Scheffler, and F. Besenbacher,
"Experimental and theoretical study of oxygen adsorption structures on Ag(111)" [10 pages]. Phys. Rev. B 80, 075424 (2009).
Reprint download: pdf - A. Tkatchenko, R.A. DiStasio Jr., M. Head-Gordon, and M. Scheffler,
"Dispersion-corrected Møller-Plesset second-order perturbation theory" (7 pages). J. Chem. Phys. 131, 094106 (2009).
Reprint download: pdf - A. Tkatchenko and M. Scheffler,
"Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data". Phys. Rev. Lett. 102, 073005 (2009).
Reprint download: pdf - Q. Yan, P. Rinke, M. Scheffler, and C.G. Van de Walle,
"Strain effects in group-III nitrides: Deformation potentials for AlN, GaN, and InN" (3 pages). Appl. Phys. Lett. 95, 121111 (2009).
Reprint download: pdf
2008
Articles
- J. Behler, J., K. Reuter, and M. Scheffler,
"Nonadiabatic effects in the dissociation of oxygen molecules at the Al(111) surface" (16 pages). Phys. Rev. B 77, 115421 (2008).
Reprint download: pdf - N. Buecking, S. Butscher, M. Richter, C. Weber, S. Declair, M. Woerner, K. Reimann, P. Kratzer, M. Scheffler, and A. Knorr,
"Theory of electron-phonon interactions on nanoscales: semiconductor surfaces and two dimensional electron gases" (13 pages). Proc. of SPIE 6892, 689209 (2008).
Reprint download: pdf - N. Buecking, M. Scheffler, P. Kratzer, and A. Knorr,
"Linking density functional and density-matrix theory: Picosecond electron relaxation at the Si(100) surface" (4 pages). Phys. Rev. B 77, 233305 (2008).
Reprint download: pdf - C. Freysoldt, P. Eggert, P. Rinke, A. Schindlmayr, and M. Scheffler,
"Screening in two dimensions: GW calculations for surfaces and thin films using the repeated-slab approach" (11 pages). Phys. Rev. B 77, 235428 (2008).
Reprint download: pdf - R. Gómez-Abal, X. Li, M. Scheffler, and C. Ambrosch-Draxl,
"Influence of the core-valence interaction and of the pseudopotential approximation on the electron self-energy in semiconductors". Phys. Rev. Lett. 101, 106404 (2008).
Reprint download: pdf - T. Hammerschmidt, P. Kratzer, and M. Scheffler,
"Analytic many-body potential for InAs/GaAs surfaces and nanostructures: Formation energy of InAs quantum dots" (16 pages). Phys. Rev. B 77, 235303 (2008).
Reprint download: pdf - M. Hortamani, L. Sandratskii, P. Kratzer, I. Mertig, and M. Scheffler,
"Exchange interactions and critical temperature of bulk and thin films of MnSi: A density functional theory study" (9 pages). Phys. Rev. B 78, 104402 (2008).
Reprint download: pdf - J.R. Kitchin, K. Reuter, and M. Scheffler,
"Alloy surface segregation in reactive environments: First-principles atomistic thermodynamics study of Ag3Pd(111) in oxygen atmospheres" (12 pages). Phys. Rev. B 77, 075437 (2008).
Reprint download: pdf - B. Li, A. Michaelides, and M. Scheffler,
"How strong is the bond between water and salt?" Surf. Sci. 602, L135-L138 (2008).
Reprint download: pdf - R. Pentcheva, W. Moritz, J. Rundgren, S. Frank, D. Schrupp, M. Scheffler,
"A combined DFT/LEED-approach for complex oxide surface structure determination: Fe3O4(0 0 1)". Surf. Sci. 602, 1299-1305 (2008).
Reprint download: pdf - S. Piccinin, C. Stampfl, and M. Scheffler,
"First-principles investigation of Ag-Cu alloy surfaces in an oxidizing environment" (9 pages). Phys. Rev. B 77, 075426 (2008).
Reprint download: pdf - M. Richter, S. Butscher, N. Bücking, F. Milde, C. Weber, P. Kratzer, M. Scheffler, and A. Knorr,
"Theory of ultrafast dynamics of electron-phonon interactions in two dimensional electron gases: Semiconductor quantum wells, surfaces and graphene". In: Advances in Solid State Physics 48. (Ed.) R. Haug. Springer 2008, 281-292. ISBN 978-3-540-85858-4.
Preprint download: pdf - P. Rinke, A. Qteish, J. Neugebauer, and M. Scheffler,
"Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy calculations". phys. stat. sol. (b), 245, 929-945 (2008).
Reprint download: pdf - P. Rinke, M. Winkelnkemper, A. Qteish, D. Bimberg, J. Neugebauer, and M. Scheffler,
"Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN" (15 pages). Phys. Rev. B 77, 075202 (2008).
Reprint download: pdf - J. Rogal, K. Reuter, and M. Scheffler,
"CO oxidation on Pd(100) at technologically relevant pressure conditions: First-principles kinetic Monte Carlo study" (12 pages). Phys. Rev. B 77, 155410 (2008).
Reprint download: pdf - B. Santra, A. Michaelides, M. Fuchs, A. Tkatchenko, C. Filippi, and M. Scheffler,
"On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions" (14 pages). J. Chem. Phys. 129, 194111 (2008).
Reprint download: pdf - A.K. Singh, A. Janotti, M. Scheffler, and C.G. Van de Walle,
"Sources of electrical conductivity in SnO2". Phys. Rev. Lett. 101, 055502 (2008).
Reprint download: pdf
2007
Articles
- J. Behler, B. Delley, K. Reuter, and M. Scheffler,
"Nonadiabatic potential-energy surfaces by constrained density-functional theory" (10 pages). Phys. Rev. B 75, 115409 (2007).
Reprint download: pdf - H.P. Bonzel, D.K. Yu, M. Scheffler,
"The three-dimensional equilibrium crystal shape of Pb: Recent results of theory and experiment". Appl. Phys. A 87, 391-397 (2007).
Reprint download: pdf - N. Buecking, N., M. Scheffler, P. Kratzer, A. Knorr,
"Theory of optical excitation and relaxation phenomena at semiconductor surfaces: linking density functional and density matrix theory". Appl. Phys. A 88, 505-518 (2007).
Reprint download: pdf - M. Fríak, A. Schindlmayr and M. Scheffler,
"Ab initio study of half-metal to metal transition in strained magnetite". New J. Phys. 9(5), 1-15 (2007).
Reprint download: pdf - C. Freysoldt, P. Eggert, P. Rinke, A. Schindlmayr, R.W. Godby, M. Scheffler,
"Dielectric anisotropy in the GW space-time method". Comp. Phys. Comm. 176, 1-13 (2007).
Reprint download: pdf - C. Freysoldt, P. Rinke, and M. Scheffler,
"Ultrathin oxides: Bulk-oxide-like model surfaces or unique films?" Phys. Rev. Lett. 99, 086101 (2007).
Reprint download: pdf - T. Hammerschmidt, P. Kratzer, and M. Scheffler,
"Elastic response of cubic crystals to biaxial strain: Analytic results and comparison to density functional theory for InAs" (6 pages). Phys. Rev. B 75, 235328 (2007).
Reprint download: pdf - M. Hortamani, P. Kratzer, and M. Scheffler,
"Density-functional study of Mn monosilicide on the Si(111) surface: Film formation versus island nucleation" (9 pages). Phys. Rev. B 76, 235426 (2007).
Reprint download: pdf - Q.-M. Hu, K. Reuter, and M. Scheffler,
"Towards an exact treatment of exchange and correlation in materials: Application to the "CO adsorption puzzle"and other systems". Phys. Rev. Lett. 98, 176103 (2007); and Phys. Rev. Lett. 99, 169903(E) (2007).
Reprint download: pdf and
Reprint download: pdf H. Knözinger und M. Scheffler,
"Expedition zwischen Physik und Chemie: Chemie-Nobelpreis 2007 an Gerhard Ertl". Physik Journal 6, Nr. 12, 27-30 (2007).
Reprint download: pdf- P. Kratzer, S.J. Hashemifar, H. Wu, M. Hortamani, and M. Scheffler,
"Transition-metal silicides as materials for magnet-semiconductor heterostructures" (5 pages). J. Appl. Phys. 101, 081725 (2007).
Reprint download: pdf - M.R. Krause, A.J. Stollenwerk, J. Reed, V.P. LaBella, M. Hortamani, P. Kratzer, and M. Scheffler,
"Electronic structure changes of Si(001)-(2x1) from subsurface Mn observed by STM (5 pages)". Phys. Rev. B 75, 205326 (2007).
Reprint download: pdf - B. Li, A. Michaelides, and M. Scheffler,
"Density functional theory study of flat and stepped NaCl(001)" 11 pages. Phys. Rev. B 76, 075401 (2007).
Reprint download: pdf - K. Reuter and M. Scheffler,
"Erratum: Composition, structure, and stability of RuO2(110) as a function of oxygen pressure Phys. Rev. B 65, 035406 (2001)". Phys. Rev. B 75, 049901(E) (2007).
Reprint download: pdf - P. Rinke, A. Qteish, J. Neugebauer, and M. Scheffler,
"Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy calculations". Ψk Newsletter No. 79, 163-189 (2007).
Reprint download: pdf - J. Rogal, K. Reuter, and M. Scheffler,
"CO oxidation at Pd(100): A first-principles constrained thermodynamics study" (11 pages). Phys. Rev. B 75, 205433 (2007).
Reprint download: pdf - J. Rogal, K. Reuter, and M. Scheffler,
"First-principles statistical mechanics study of the stability of a subnanometer thin surface oxide in reactive environments: CO oxidation at Pd(100)". Phys. Rev. Lett. 98, 046101 (2007).
Reprint download: pdf - R. Santoprete, P. Kratzer, M. Scheffler, R.B. Capaz, and B. Koiller,
"Effect of post-growth annealing on the optical properties of InAs/GaAs quantum dots: A tight-binding study " (8 pages). J. Appl. Phys. 102, 023711 (2007).
Reprint download: pdf - B. Santra, A. Michaelides, and M. Scheffler,
"On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit" (9 pages). J. Chem. Phys. 127, 184104 (2007).
Reprint download: pdf - M. Scheffler and W.-D. Schneider (Eds.),
"Focus on Advances in Surface and Interface Science". New J. Phys. 9, No. 10, IOP Publishing Ltd and Deutsche Physikalische Gesellschaft (October 2007). doi:10.1088/1367-2630/9/10/E07.
Reprint download: pdf - A. Schindlmayr and M. Scheffler,
"Quasiparticle calculations for point defects at semiconductor surfaces". In: Theory of Defects in Semiconductors. (Eds.) D.A. Drabold, S.K. Estreicher. Springer Series 104 ``Topics in Applied Physics\'\', Springer Berlin Heidelberg 2007, 165-192. ISBN 978-3-540-33400-2.
Reprint download: pdf - B. Temel, H. Meskine, K. Reuter, M. Scheffler, and H. Metiu,
"Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions?" (12 pages). J. Chem. Phys. 126, 204711 (2007).
Reprint download: pdf - H. Wu, P. Kratzer, and M. Scheffler,
"Density-functional theory study of half-metallic heterostructures: Interstitial Mn in Si". Phys. Rev. Lett. 98, 117202 (2007).
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2006
Articles
- J.M. Carlsson and M. Scheffler,
"Structural, electronic, and chemical properties of nanoporous carbon". Phys. Rev. Lett. 96, 046806 (2006).
Reprint download: pdf - A. Chakrabarti, P. Kratzer, and M. Scheffler,
"Surface reconstructions and atomic ordering in InxGa1-xAs(001) films: A density-functional theory study" (11 pages). Phys. Rev. B 74, 245328 (2006).
Reprint download: pdf - J.L.F. Da Silva, C. Stampfl, M. Scheffler,
"Converged properties of clean metal surfaces by all-electron first-principles calculations". Surf. Sci. 600, 703-715 (2006).
Reprint download: pdf - M. Hedström, A. Schindlmayr, G. Schwarz, and M. Scheffler,
"Quasiparticle corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110)". Phys. Rev. Lett. 97, 226401 (2006).
Reprint download: pdf - M. Hortamani, H. Wu, P. Kratzer, and M. Scheffler,
"Epitaxy of Mn on Si(001): Adsorption, surface diffusion, and magnetic properties studied by density-functional theory" (10 pages). Phys. Rev. B 74, 205305 (2006).
Reprint download: pdf - A. Kiejna, G. Kresse, J. Rogal, A. De Sarkar, K. Reuter, and M. Scheffler,
"Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces" (8 pages). Phys. Rev. B 73, 035404 (2006).
Reprint download: pdf - B. Li, A. Michaelides, and M. Scheffler,
"Textbook"adsorption at "nontextbook"adsorption sites: Halogen atoms on alkali halide surfaces". Phys. Rev. Lett. 97, 046802 (2006).
Reprint download: pdf - S. Lorenz, M. Scheffler, and A. Gross,
"Descriptions of surface chemical reactions using a neural network representation of the potential-energy surface" (13 pages). Phys. Rev. B 73, 115431 (2006).
Reprint download: pdf - J.K. Nørskov, M. Scheffler, and H. Toulhoat,
"Density functional theory in surface science and heterogeneous catalysis". MRS Bulletin 31, 669-674 (2006).
Reprint download: pdf - A. Qteish, P. Rinke, M. Scheffler, and J. Neugebauer,
"Exact-exchange-based quasiparticle energy calculations for the band gap, effective masses, and deformation potentials of ScN" (8 pages). Phys. Rev. B 74, 245208 (2006).
Reprint download: pdf - K. Reuter and M. Scheffler,
"First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Application to the CO oxidation at RuO2(110)" 17 pages. Phys. Rev. B 73, 045433 (2006).
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A movie can be found at our Movies page - P. Rinke, M. Scheffler, A. Qteish, M. Winkelnkemper, D. Bimberg, J. Neugebauer,
"Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory" (3 pages). Appl. Phys. Lett. 89, 161919 (2006).
Reprint download: pdf - J. Schnadt, A. Michaelides, J. Knudsen, R.T. Vang, K. Reuter, E. Lægsgaard, M. Scheffler, and F. Besenbacher,
"Revisiting the structure of the p(4 x 4) surface oxide on Ag(111)". Phys. Rev. Lett. 96, 146101 (2006) .
Reprint download: pdf - D.K. Yu, H.P. Bonzel, and M. Scheffler,
"Orientation-dependent surface and step energies of Pb from first principles" (7 pages). Phys. Rev. B 74, 115408 (2006).
Reprint download: pdf - D.K. Yu, H.P. Bonzel, and M. Scheffler,
"The stability of vicinal surfaces and the equilibrium crystal shape of Pb by first principles theory ". New Journal of Physics 8 (65), 1-13 (2006).
Reprint download: pdf - D.K. Yu, M. Scheffler, and M. Persson,
"Quantum size effect in Pb(100) films: Role of symmetry and implications for film growth" (4 pages). Phys. Rev. B 74, 113401 (2006).
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2005
Articles
- J. Behler, B. Delley, S. Lorenz, K. Reuter, and M. Scheffler,
"Dissociation of O2 at Al(111): The role of spin selection rules". Phys. Rev. Lett. 94, 036104 (2005).
Reprint download: pdf - M. Borg, C. Stampfl, A. Mikkelsen, J. Gustafson, E. Lundgren, M. Scheffler, and J.N. Andersen,
"Density of configurational states from first-principles: The phase diagram of Al-Na surface alloys". ChemPhysChem 6, 1923-1928 (2005).
Reprint download: pdf - J. Carlsson and M. Scheffler,
"Curvature effects on vacancies in nanotubes". In: Electronic Properties of Novel Nanostructures: Proc. of the XIX International Winterschool/Euroconference on Electronic Properties of Novel Materials, Kirchberg, Austria (IWEPNM 2005). (Eds.) H. Kuzmany, J. Fink, M. Mehring, S. Roth. AIP Conference Proceedings 786. American Institute of Physics, New York 2005, 432-435. ISBN 0-7354-0275-2. - J.L.F. Da Silva, C. Stampfl, and M. Scheffler,
"Xe adsorption on metal surfaces: First-principles investigations" (19 pages). Phys. Rev. B 72, 075424 (2005).
Reprint download: pdf - M. Fonin, R. Pentcheva, Yu.S. Dedkov, M. Sperlich, D.V. Vyalikh, M. Scheffler, U. Rüdiger, and G. Güntherodt,
"Surface electronic structure of the Fe3O4(100): Evidence of a half-metal to metal transition" (8 pages). Phys. Rev. B 72, 104436 (2005).
Reprint download: pdf - S.J. Hashemifar, P. Kratzer, and M. Scheffler,
"Preserving the half-metallicity at the Heusler alloy Co2MnSi(001) surface: A density functional theory study". Phys. Rev. Lett. 94, 096402 (2005).
Reprint download: pdf - J. Ireta, J. Neugebauer, M. Scheffler, A. Rojo, and M. Galván,
"Structural transitions in the polyalanine α-helix under uniaxial strain". J. Am. Chem. Soc. 127, 17241-17244 (2005).
Reprint download: pdf - A. Michaelides, K. Reuter, and M. Scheffler,
"When seeing is not believing: Oxygen on Ag(111), a simple adsorption system?" J. Vac. Sci. Technol. A 23, 1487-1497 (2005).
Reprint download: pdf - R. Pentcheva, F. Wagner, W. Moritz, and M. Scheffler,
"Structure, energetics and properties of Fe3O4(001) from first principles". In: High Performance Computing in Science and Engineering, Munich 2004. (Eds.) S. Wagner, W. Hanke, A. Bode, F. Durst. Springer Berlin Heidelberg 2005, 375-381. ISBN 3-540-44326-6. - R. Pentcheva, F. Wendler, H.L. Meyerheim, W. Moritz, N. Jedrecy, and M. Scheffler,
"Jahn-Teller stabilization of a "polar"metal oxide surface: Fe3O4(001)". Phys. Rev. Lett. 94, 126101 (2005).
Reprint download: pdf - A. Qteish, A.I. Al-Sharif, M. Fuchs, M. Scheffler, S. Boeck, and J. Neugebauer,
"Exact-exchange calculations of the electronic structure of AlN, GaN and InN". Comp. Phys. Comm. 169, 28-31 (2005).
Reprint download: pdf - A. Qteish, A.I. Al-Sharif, M. Fuchs, M. Scheffler, S. Boeck, and J. Neugebauer,
"Role of semicore states in the electronic structure of group-III nitrides: An exact-exchange study" (8 pages). Phys. Rev. B 72, 155317 (2005).
Reprint download: pdf - C. Ratsch, A. Fielicke, J. Behler, M. Scheffler, G. von Helden, and G. Meijer,
"Structure determination of small metal clusters by density-functional theory and comparison with experimental far-infrared spectra". In: Technical Proceedings of the 2005 NSTI Nanotechnology Conference and Trade Show. Nanotech 2005 2, 1-4.
Reprint download: pdf - C. Ratsch C., A. Fielicke, A. Kirilyuk, J. Behler, G. von Helden, G. Meijer, and M. Scheffler,
"Structure determination of small vanadium clusters by density-functional theory in comparison with experimental far-infrared spectra" (15 pages). J. Chem. Phys. 122, 124302 (2005).
Reprint download: pdf - K. Reuter, C. Stampfl, and M. Scheffler,
"Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functions". In: Handbook of Materials Modeling, Vol. 1. (Ed.) Sidney Yip. Springer Berlin Heidelberg 2005, 149-194. ISBN 1-4020-3287-0.
Reprint download: pdf - P. Rinke, A. Qteish, J. Neugebauer, C. Freysoldt, and M. Scheffler,
"Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors" (35 pages). New J. Phys. 7, 126 (2005).
Reprint download: pdf - R. Santoprete, B. Koiller, R.B. Capaz, P. Kratzer, and M. Scheffler,
"Strain effects on the electronic and optical properties of InAs/GaAs quantum dots: Tight-binding study". In: Physics of Semiconductors: 27th Int. Conf. on the Physics of Semiconductors (ICPS-27). (Eds.) J. Menéndez, C.G. Van de Walle. AIP Conf. Proc. 772. American Institute of Physics 2005, 745-746. ISBN 0-7354-0257-4.
Reprint download: pdf - M. Todorova, K. Reuter, and M. Scheffler,
"Density-functional theory study of the initial oxygen incorporation in Pd(111)" (8 pages). Phys. Rev. B 71, 195403 (2005).
Reprint download: pdf - H. Wu, P. Kratzer, and M. Scheffler,
"Ab initio study of transition-metal silicide films on Si(001)". In: Physics of Semiconductors: 27th Int. Conf. on the Physics of Semiconductors (ICPS-27). (Eds.) J. Menéndez, C.G. Van de Walle. AIP Conf. Proc. 772. American Institute of Physics 2005, 311-312. ISBN 0-7354-0257-4. - H. Wu, P. Kratzer, and M. Scheffler,
"First-principles study of thin magnetic transition-metal silicide films on Si(001) 12 pages". Phys. Rev. B 72, 144425 (2005).
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2004
Articles
- E. Duplock, M. Scheffler, and P.J.D. Lindan,
"Hallmark of perfect graphene". Phys. Rev. Lett. 92, 225502 (2004).
Reprint download: pdf - K. Fichthorn and M. Scheffler,
"Nanophysics - A step up to self-assembly". Nature 429, 617-618 (2004).
Reprint download: pdf - A. Fielicke, A. Kirilyuk, C. Ratsch, J. Behler, M. Scheffler, G. von Helden, and G. Meijer,
"Structure determination of isolated metal clusters via far-infrared spectroscopy". Phys. Rev. Lett. 93, 023401 (2004).
Reprint download: pdf - J. Ireta, J. Neugebauer, and M. Scheffler,
"On the accuracy of DFT for describing hydrogen bonds: Dependence on the bond directionality". J. Chem. Phys. A 108, 5692-5698 (2004).
Reprint download: pdf - S.M. Lee, S.-H. Lee, and M. Scheffler,
"Adsorption and diffusion of a Cl adatom on the GaAs(001)-c(8x2) ζ surface" (6 pages). Phys. Rev. B 69, 125317 (2004).
Reprint download: pdf - S. Lorenz, A. Groß, M. Scheffler,
"Representing high-dimensional potential-energy surfaces for reactions at surfaces by neural networks". Chem. Phys. Lett. 395, 210-215 (2004).
Reprint download: pdf - E. Lundgren, J. Gustafson, A. Mikkelsen, J.N. Andersen, A. Stierle, H. Dosch, M. Todorova, J. Rogal, K. Reuter, and M. Scheffler,
"Kinetic hindrance during the initial oxidation of Pd(100) at ambient pressures". Phys. Rev. Lett. 92, 046101 (2004).
Reprint download: pdf - E. Penev, P. Kratzer, and M. Scheffler,
"Atomic structure of the GaAs(001)-c(4 x 4) surface: First-principles evidence for diversity of heterodimer motifs". Phys. Rev. Lett. 93, 146102 (2004).
Reprint download: pdf - E. Penev, S. Stojkovic, P. Kratzer, and M. Scheffler,
"Anisotropic diffusion of In adatoms on pseudomorphic InxGa1-xAs(001) films: First-principles total energy calculations" (10 pages). Phys. Rev. B 69, 115335 (2004). - K. Reuter, D. Frenkel, and M. Scheffler,
"The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics". Phys. Rev. Lett. 93, 116105 (2004).
Reprint download: pdf - K. Reuter and M. Scheffler,
"Oxide formation at the surface of late 4d transition metals: insights from first-principles atomistic thermodynamics". Appl. Phys. A 78, 793-798 (2004).
Reprint download: pdf - J. Rogal, K. Reuter, and M. Scheffler,
"Thermodynamic stability of PdO surfaces" (8 pages). Phys. Rev. B 69, 075421 (2004).
Reprint download: pdf - Q. Sun, K. Reuter, and M. Scheffler,
"Hydrogen adsorption at RuO2(110): Density-functional calculations"(12 pages). Phys. Rev. B 70, 235402 (2004).
Reprint download: pdf - M. Todorova, K. Reuter, and M. Scheffler,
"Oxygen overlayers on Pd(111) studied by density functional theory". J. Phys. Chem. B 108, 14477-14483 (2004).
Reprint download: pdf - H. Wu, M. Hortamani, P. Kratzer, and M. Scheffler,
"First-principles study of ferromagnetism in epitaxial Si-Mn thin films on Si(001)". Phys. Rev. Lett. 92, 237202 (2004).
Reprint download: pdf - D.K. Yu and M. Scheffler,
"First-principles study of low-index surfaces of lead" (8 pages). Phys. Rev. B. 70, 155417 (2004).
Reprint download: pdf
2003
Articles
- J. L.F. Da Silva, C. Stampfl, and M. Scheffler,
"Adsorption of Xe atoms on metal surfaces: New insights from first-principles calculations". Phys. Rev. Lett. 90, 066104 (2003).
Reprint download: pdf K.A. Fichthorn, M.L. Merrick, and M. Scheffler,
"Nanostructures at surfaces from substrate-mediated interactions" (4 pages). Phys. Rev. B 68, 041404(R) (2003).
Reprint download: pdfJ. Ireta, J. Neugebauer, M. Scheffler, A. Rojo, and M. Galván,
"Density functional theory study of the cooperativity of hydrogen bonds in finite and infinite α-helices". J. Phys. Chem. B 107, 1432-1437 (2003); J. Phys. Chem. B 107, 9616 (2003).
Reprint download: pdf- P. Kratzer, E. Penev, and M. Scheffler,
"Understanding the growth mechanisms of GaAs and InGaAs thin films by employing first-principles calculations". Appl. Surf. Sci. 216, 436-446 (2003).
Reprint download: pdf - W.X. Li, C. Stampfl, and M. Scheffler,
"Insights into the function of silver as an oxidation catalyst by ab initio atomistic thermodynamics" (15 pages). Phys. Rev. B 68, 165412 (2003).
Reprint download: pdf - W.X. Li, C. Stampfl, and M. Scheffler,
"Subsurface oxygen and surface oxide formation at Ag(111): A density-functional theory investigation" (16 pages). Phys. Rev. B 67, 045408 (2003).
Reprint download: pdf - W.X. Li, C. Stampfl, and M. Scheffler,
"Why is a noble metal catalytically active? The role of the O-Ag interaction in the function of silver as an oxidation catalyst". Phys. Rev. Lett. 90, 256102 (2003).
Reprint download: pdf - J. Neugebauer, T.K. Zywietz, M. Scheffler, J.E. Northrup, H. Chen, and R.M. Feenstra,
"Adatom kinetics on and below the surface: The existence of a new diffusion channel". Phys. Rev. Lett. 90, 056101 (2003).
Reprint download: pdf - R. Pentcheva, K.A. Fichthorn, M. Scheffler, T. Bernhard, R. Pfandzelter, and H. Winter,
"Non-Arrhenius behavior of the island density in metal heteroepitaxy: Co on Cu(001)". Phys. Rev. Lett. 90, 076101 (2003).
Reprint download: pdf - K. Reuter and M. Scheffler,
"Composition and structure of the RuO2(110) surface in an O2 and CO environment: Implications for the catalytic formation of CO2" (11 pages). Phys. Rev. B 68, 045407 (2003).
Reprint download: pdf - K. Reuter and M. Scheffler,
"First-principles atomistic thermodynamics for oxidation catalysis: Surface phase diagrams and catalytically interesting regions". Phys. Rev. Lett. 90, 046103 (2003).
Reprint download: pdf - R. Santoprete, B. Koiller, R.B. Capaz, P. Kratzer, Q.K.K. Liu, and M. Scheffler,
"Tight-binding study of the influence of the strain on the electronic properties of InAs/GaAs quantum dots" (9 pages). Phys. Rev. B 68, 235311 (2003).
abs,src,ps, European mirror: abs,src,ps - P. Scharoch, J. Neugebauer, and M. Scheffler,
"Al(111)-(√3 x √3)R30: On-top versus substitutional adsorption for Rb and K" (5 pages). Phys. Rev. B 68, 035403 (2003).
Reprint download: pdf - M. Scheffler, P. Weinberger (Eds.),
"Walter Kohn - Personal Stories and Anecdotes Told by Friends and Collaborators". Springer-Verlag, Berlin Heidelberg New York 2003, 309 p. ISBN 3-540-00805-5.
Order the book at Springer Online; Download a small, representative extract - Q. Sun, K. Reuter, and M. Scheffler,
"Effect of a humid environment on the surface structure of RuO2(110)" 7 pages. Phys. Rev. B 67, 205424 (2003).
Reprint download: pdf - M. Todorova, E. Lundgren, V. Blum, A. Mikkelsen, S. Gray, J. Gustafson, M. Borg, J. Rogal, K. Reuter, J.N. Andersen, M. Scheffler,
"The Pd(100)-(√5 x √5)R27°-O surface oxide revisited". Surf. Sci. 541, 101-112 (2003).
Reprint download: pdf - J. Wang, C.Y. Fan, Q. Sun, K. Reuter, K. Jacobi, M. Scheffler, and G. Ertl,
"Surface coordination chemistry: Dihydrogen versus hydride complexes on RuO2(110)". Angew. Chem. 115, 2201-2204 (2003); Angew. Chem. Int. Ed. 42, 2151-2154 (2003).
Reprint download: pdf - X.-G. Wang, J.R. Smith, M. Scheffler,
"Adhesion of copper and alumina from first principles". J. Am. Ceram. Soc. 86, 696-700 (2003).
Reprint download: pdf
2002
Articles
- S.C. Erwin, S.-H. Lee, and M. Scheffler,
"First-principles study of nucleation, growth, and interface structure on Fe/GaAs" (10 pages). Phys. Rev. B 65, 205422 (2002).
Reprint download: pdf K.A. Fichthorn, M.L. Merrick, R. Pentcheva, and M. Scheffler,
"Island nucleation in metal thin-film growth". In: Atomistic Aspects of Epitaxial Growth. (Eds.) M. Kotrla, N.I. Papanicolaou, D.D. Vvedensky, and L.T. Wille. Kluwer, Dordrecht 2002, 87-97.
Download: pdf- K.A. Fichthorn, M.L. Merrick, M. Scheffler,
"A kinetic Monte Carlo investigation of island nucleation and growth in thin-film epitaxy in the presence of substrate-mediated interactions". Appl. Phys. A 75, 17-23 (2002).
Reprint download: pdf - C. Filippi, S.B. Healy, P. Kratzer, E. Pehlke, and M. Scheffler,
"Quantum Monte Carlo calculations of H2 dissociation on Si(001)". Phys. Rev. Lett. 89, 166102 (2002).
Reprint download: pdf - M. Fuchs, J.L.F. Da Silva, C. Stampfl, J. Neugebauer, and M. Scheffler,
"Cohesive properties of group-III nitrides: A comparative study of all-electron and pseudopotential calculations using the generalized gradient approximation" (13 pages). Phys. Rev. B 65, 245212 (2002).
Reprint download: pdf - M.V. Ganduglia-Pirovano, K. Reuter, and M. Scheffler,
"Stability of subsurface oxygen at Rh(111)" (9 pages). Phys. Rev. B 65, 245426 (2002).
Reprint download: pdf M. Hedström, A. Schindlmayr, and M. Scheffler,
"Quasiparticle calculations for point defects on semiconductor surfaces".
phys. stat. sol. (b) 234, 346-353 (2002); https://doi.org/10.1002/1521-3951(200211)234:1%3C346::AID-PSSB346%3E3.0.CO;2-J
Download: pdf- P. Kratzer, E. Penev, M. Scheffler,
"First-principles studies of kinetics in epitaxial growth of III-V semiconductors". Appl. Phys. A 75, 79-88 (2002).
Reprint download: pdf - P. Kratzer and M. Scheffler,
"Reaction-limited island nucleation in molecular beam epitaxy of compound semiconductors" (4 pages). Phys. Rev. Lett. 88, 036102 (2002).
Reprint download: pdf - G.-J. Kroes, A. Gross, E.-J. Baerends, M. Scheffler, and D.A. McCormack,
"Quantum theory of dissociative chemisorption on metal surfaces". Acc. Chem. Res. 35, 193-200 (2002).
Reprint download: pdf - S.M. Lee, S.-H. Lee, and M. Scheffler,
"Comment on "Anomalous mobility of strongly bound surface species: Cl on GaAs(001)-c(8x2)" (1 page). Phys. Rev. Lett. 89, 239601 (2002).
Reprint download: pdf - W.X. Li, C. Stampfl, and M. Scheffler,
"Oxygen adsorption on Ag(111): A density-functional theory investigation" (19 pages). Phys. Rev. B 65, 075407 (2002).
Reprint download: pdf - R. Pentcheva and M. Scheffler,
"Initial adsorption of Co on Cu(001): A first-principles investigation" (11 pages). Phys. Rev. B 65, 155418 (2002).
Reprint download: pdf - K. Reuter, M.V. Ganduglia-Pirovano, C. Stampfl, and M. Scheffler,
"Metastable precursors during the oxidation of the Ru(0001) surface" (10 pages). Phys. Rev. B 65, 165403 (2002).
Reprint download: pdf - K. Reuter, C. Stampfl, M.V. Ganduglia-Pirovano, M. Scheffler,
"Atomistic description of oxide formation on metal surfaces: the example of ruthenium". Chem. Phys. Lett. 352, 311-317 (2002).
Reprint download: pdf - M. Scheffler and P. Kratzer,
"Ab inito thermodynamics and statistical mechanics of diffusion, growth, and self-assembly of quantum dots". In: Atomistic Aspects of Epitaxial Growth. (Eds.) M. Kotrla, N.I. Papanicolaou, D.D. Vvedensky, and L.T. Wille. Kluwer Academic Publishers, Dordrecht 2002, 355-369. - C. Stampfl, M.V. Ganduglia-Pirovano, K. Reuter, M. Scheffler,
"Catalysis and corrosion: the theoretical surface-science context". Surf. Sci. 500, 368-394 (2002).
Reprint download: pdf - C. Stampfl and M. Scheffler,
"Energy barriers and chemical properties in the coadsorption of carbon monoxide and oxygen on Ru(0001)" (11 pages). Phys. Rev. B 65, 155417 (2002).
Reprint download: pdf - M. Todorova, W.X. Li, M.V. Ganduglia-Pirovano, C. Stampfl, K. Reuter, and M. Scheffler,
"Role of sub-surface oxygen in oxide formation at transition metal surfaces". Phys. Rev. Lett. 89, 096103 (2002).
Reprint download: pdf - X.-G. Wang, J.R. Smith, and M. Scheffler,
"Effect of hydrogen on Al2O3/Cu interfacial structure and adhesion" (4 pages). Phys. Rev. B 66, 073411 (2002).
Reprint download: pdf
2001
Articles
- R. Dohmen, J. Pichlmeier, M. Petersen, F. Wagner, and M. Scheffler,
"Parallel FP-LAPW for distributed-memory machines". Computing in Science & Engineering 3, No. 4, 18-29 (2001).
Reprint download: pdf Ph. Ebert, P. Quadbeck, K. Urban, B. Henninger, K. Horn, G. Schwarz, J. Neugebauer, and M. Scheffler,
"Identification of surface anion antisite defects in (110) surfaces of III-V semiconductors". Appl. Phys. Lett. 79, 2877-2879 (2001).- P.J. Feibelman, B. Hammer, J.K. Norskov, F. Wagner, M. Scheffler, R. Stumpf, R. Watwe, and J. Dumesic,
"The CO/Pt(111) puzzle". J. Phys. Chem. B 105, 4018-4025 (2001).
Reprint download: pdf K.A. Fichthorn and M. Scheffler,
"Substrate-mediated interaction on Ag(111) surfaces from first principles". In: Collective Diffusion on Surfaces: Collective Behaviour and the Role of Adatom Interactions. (Eds.) M.C. Tringides and Z. Chvoj. Kluwer, Dordrecht 2001, 225-236.
Reprint download: pdf- M.V. Ganduglia-Pirovano, M. Scheffler, A. Baraldi, S. Lizzit, G. Comelli, G. Paolucci, and R. Rosei,
"Oxygen induced Rh 3d5/2 surface core-level shifts on Rh(111)" (11 pages). Phys. Rev. B 63, 205415 (2001).
Reprint download: pdf - S.B. Healy, C. Filippi, P. Kratzer, E. Penev, and M. Scheffler,
"The role of electronic correlation in the Si(100) reconstruction: a quantum Monte Carlo study". Phys. Rev. Lett. 87, 016105 (2001).
Reprint download: pdf - P. Kratzer and M. Scheffler,
"Surface Knowledge: Toward a Predictive Theory of Materials". Computing in Science & Engineering 3, No. 6 (Nov./Dec.), 16-25 (2001).
Preprint download: pdf S. Lizzit, A. Baraldi, A. Groso, K. Reuter, M.V. Ganduglia-Pirovano, C. Stampfl, M. Scheffler, M. Stichler, C. Keller, W. Wurth, and D. Menzel,
"Surface core level shifts of clean and oxygen covered Ru(0001)" (14 pages). Phys. Rev. B 63, 205419 (2001).
Reprint download: pdfJ. Márquez, P. Kratzer, L. Geelhaar, K. Jacobi, and M. Scheffler,
Atomic structure of the stoichiometric GaAs(114) surface. Phys. Rev. Lett. 86, 115-118 (2001).
Reprint download: pdf- E. Penev, P. Kratzer, and M. Scheffler,
"Effect of strain on surface diffusion in semiconductor heteroepitaxy" (9 pages). Phys. Rev. B 64, 085401 (2001).
Reprint download: pdf - K. Reuter and M. Scheffler,
"Composition, structure, and stability of RuO2(110) as a function of oxygen pressure" (11 pages). Phys. Rev. B 65, 035406 (2001); Erratum: Phys. Rev. B 75, 049901(E) (2007).
Reprint download: pdf
Reprint download: pdf - K. Reuter and M. Scheffler,
"Surface core-level shifts at an oxygen-rich Ru surface: O/Ru(0001) vs. RuO2(110)". Surf. Sci. 490, 20-28 (2001).
Preprint download: pdf G. Schwarz, J. Neugebauer, and M. Scheffler,
"Point defects on III-V semiconductor surfaces". In: Proc. 25th Int. Conf. Phys. Semicond.. (Eds.) N. Miura, T. Ando. Springer Proc. in Physics, Vol. 87, Springer, Berlin/Heidelberg 2001, p. 1377-1380.
Reprint download: pdf- K. Tatarczyk, A. Schindlmayr, and M. Scheffler,
"Exchange-correlation kernels for excited states in solids" (7 pages). Phys. Rev. B 63, 235106 (2001).
Reprint download: pdf - L.G. Wang, P. Kratzer, M. Scheffler, Q.K.K. Liu,
"Island dissolution during capping layer growth interruption". Appl. Phys. A 73, 161-165 (2001).
Reprint download: pdf
2000
Articles
Ph. Ebert, K. Urban, L. Aballe, C.H. Chen, K. Horn, G. Schwarz, J. Neugebauer, and M. Scheffler,
"Symmetric versus nonsymmetric structure of the phosphorus vacancy on InP(110)". Phys. Rev. Lett. 84, 5816-5819 (2000).
Reprint download: pdfK.A. Fichthorn and M. Scheffler,
"Island nucleation in thin-film epitaxy: A first-principles investigation". Phys. Rev. Lett. 84, 5371-5374 (2000).
Reprint download: pdfA. Gross and M. Scheffler,
"Dynamics of hydrogen dissociation at the sulfur-covered Pd(100) surface". Phys. Rev. B 61, 8425-8432 (2000).
Reprint download: pdf- K. Horn and M. Scheffler (Eds.),
"Handbook of Surface Science", Vol. 2 (Electronic Structure). Elsevier, Amsterdam 2000, 1058 p. - V.P. LaBella, D.W. Bullock, Z. Ding, C. Emery, P.M. Thibado, P. Kratzer, M. Scheffler,
"A novel imaging mechanism to determine the atomic structure of the GaAs(001)-(2x4) surface". Omicron Newsletter 4, 4-5 (2000). S.-H. Lee, W. Moritz, and M. Scheffler,
"GaAs(001) surface under conditions of low As pressure: Evidence for a novel surface geometry". Phys. Rev. Lett. 85, 3890-3893 (2000).
Reprint download: pdf- J. Neugebauer, T. Zywietz, M. Scheffler, and J. Northrup,
"Theory of surfaces and interfaces of group-III nitrides". Appl. Surf. Sci. 159-160, 355-359 (2000).
Reprint download: pdf R. Pentcheva and M. Scheffler,
"Stable and metastable structures of Co on Cu(001): An ab initio study". Phys. Rev. B 61, 2211-2220 (2000).
Reprint download: pdf- M. Petersen, F. Wagner, L. Hufnagel, M. Scheffler, P. Blaha, and K. Schwarz,
"Improving the efficiency of FP-LAPW calculations". Comp. Phys. Commun. 126, 294-309 (2000).
Reprint download: pdf - M. Scheffler, P. Kratzer, and L.G. Wang,
"Ab initio thermodynamics and statistics of semiconductor growth, and self-assembly of quantum dots". In: Proc. 4th Symposium on Atom-Scale Surface and Interface Dynamics, No. 9: JSPS Research for the Future Program "Atom-Scale Surface and Interface Dynamics". Japan Society for the Promotion of Science, March 2000, 3-7.
Reprint download as: gzipped PostScript. ps.gz - M. Scheffler and C. Stampfl,
"Theory of adsorption on metal substrates". In: Handbook of Surface Science, Vol. 2: Electronic Structure, (Eds.) K. Horn, M. Scheffler. Elsevier, Amsterdam 2000, 286-356.
Reprint Link - L.G. Wang, P. Kratzer, and M. Scheffler,
"Energetics of InAs thin films and islands on the GaAs(001) substrate". Jpn. J. Appl. Phys. 39, 4298-4301 (2000). L.G. Wang, P. Kratzer, N. Moll, and M. Scheffler,
"Size, shape, and stability of InAs quantum dots on the GaAs(001) substrate". Phys. Rev. B 62, 1897-1904 (2000).
Reprint download: pdfX.-G. Wang, A. Chaka, and M. Scheffler,
"Effect of the environment on alpha-Al2O3 (0001) surface structures". Phys. Rev. Lett. 84, 3650-3653 (2000).
Reprint download: pdf
1999
Articles
- M. Bonn, S. Funk, Ch. Hess, D.N. Denzler, C. Stampfl, M. Scheffler, M. Wolf, G. Ertl,
"Phonon- versus electron-mediated desorption and oxidation of CO on Ru(0001)". Science 285, 1042-1045 (1999).
Reprint download: pdf - A.M. Chaka, M. Scheffler,
"Quantum mechanics and the automobile: Tailoring the reactivity of sulfur for lubricant applications". ACS Preprints 44, 297-301 (1999). - A. Eichler, J. Hafner, A. Groß, and M. Scheffler,
"Rotational effects in the dissociation of H2 on metal surfaces studied by ab initio quantum-dynamics calculations". Chem. Phys. Lett. 311, 1-7 (1999).
Reprint download: pdf A. Eichler, J. Hafner, A. Groß, and M. Scheffler,
"Trends in the chemical reactivity of surfaces studied by ab initio quantum-dynamics calculations". Phys. Rev. B 59, 13297-13300 (1999).
https://doi.org/10.1103/PhysRevB.59.13297
Reprint download: pdf- M. Fuchs and M. Scheffler,
"Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory". Comput. Phys. Commun. 119, 67-98 (1999).
Reprint download: pdf M.V. Ganduglia-Pirovano and M. Scheffler,
"Structural and electronic properties of chemisorbed oxygen on Rh(111)". Phys. Rev. B 59, 15533-15543 (1999).
Reprint download: pdf- L. Geelhaar, J. Márquez, K. Jacobi, A. Kley, P. Ruggerone, and M. Scheffler,
"A scanning tunneling microscopy study of the GaAs(112) surfaces". Microelectronics Journal 30, 393-396 (1999).
Reprint download: pdf X. Gonze and M. Scheffler,
"Exchange and correlation kernels at the resonance frequency: Implications for excitation energies in density-functional theory". Phys. Rev. Lett. 82, 4416-4419 (1999).
Reprint download: pdf- A. Gross, M. Scheffler, M.J. Mehl, and D.A. Papaconstantopoulos,
"Ab initio based tight-binding Hamiltonian for the dissociation of molecules at surfaces". Phys. Rev. Lett. 82, 1209-1212 (1999).
Reprint download: pdf - F. Grosse, A. Kley, M. Scheffler, and R. Zimmermann,
"Self-organized growth on V-grooved substrates". In: Proc. 24th Int. Conf. on The Physics of Semiconductors, (Ed.) D. Gershoni. World Scientific, Singapore 1999, CD-ROM, Section VII: One and Zero Dimensional Systems, Subsection C: Mesoscopic Systems, No. 7. - F. Grosse, J. Neugebauer, and M. Scheffler,
"Phase stability and segregation of InxGa1-xN alloys". In: Proc. 24th Int. Conf. on The Physics of Semiconductors, (Ed.) D. Gershoni. World Scientific, Singapore 1999, CD-ROM, Section IX: Wide Band Gap Materials (SiC, GaN, II-VI, etc.), Subsection A: Growth, No. 3. - N.M. Harrison, X.-G. Wang, J. Muscat, and M. Scheffler,
"The influence of soft vibrational modes on our understanding of oxide surface structure". Faraday Discuss. 114, 305-312 (1999).
Reprint download: pdf - K. Jacobi, J. Platen, C. Setzer, J. Márquez, L. Geelhaar, C. Meyne, W. Richter, A. Kley, P. Ruggerone, and M. Scheffler,
"Morphology, surface core-level shifts and surface energy of the faceted GaAs(112)A and (112)B surfaces". Surf. Sci. 439, 59-72 (1999).
Reprint download: pdf - H.W. Kim, J.R. Ahn, J.W. Chung, B.D. Yu, and M. Scheffler,
"Alkali metal (Li, K) induced reconstructions of the W(001) surface". Surf. Sci. 430, L515-L520 (1999).
Reprint download: pdf P. Kratzer, C.G. Morgan, and M. Scheffler,
"Model for nucleation in GaAs homoepitaxy derived from first principles". Phys. Rev. B 59, 15246-15252 (1999).
Reprint download: pdfV.P. LaBella, H. Yang, D.W. Bullock, P.M. Thibado, P. Kratzer, and M. Scheffler,
"Atomic structure of the GaAs(001)-(2x4) surface resolved using scanning tunneling microscopy and first-principles theory". Phys. Rev. Lett. 83, 2989-2992 (1999).
Reprint download: pdfQ.K.K. Liu, N. Moll, M. Scheffler, and E. Pehlke,
"Equilibrium shapes and energies of coherent strained InP islands". Phys. Rev. B 60, 17008-17015 (1999).
Reprint download: pdf- C.G. Morgan, P. Kratzer, and M. Scheffler,
"Arsenic dimer dynamics during MBE growth: Theoretical evidence for a novel chemisorption state of As2 molecules on GaAs surfaces". Phys. Rev. Lett. 82, 4886-4889 (1999).
Reprint download as: pdf - J. Neugebauer, T.K. Zywietz, M. Scheffler, and J.E. Northrup,
"Surfaces and growth of group-III nitrides". In: Proc. 24th Int. Conf. on The Physics of Semiconductors, (Ed.) D. Gershoni. World Scientific, Singapore 1999, 235-242. - F. Nouvertné, U. May, M. Bamming, A. Rampe, U. Korte, G. Güntherodt, R. Pentcheva, and M. Scheffler,
"Atomic exchange processes and bimodal initial growth of Co/Cu(001)". Phys. Rev. B 60, 14382-14386 (1999).
Reprint download: pdf E. Penev, P. Kratzer, and M. Scheffler,
"Effect of the cluster size in modeling the H2 desorption and dissociative adsorption on Si(001)". J. Chem. Phys. 110, 3986-3994 (1999).
Reprint download: pdfJ. Platen, A. Kley, C. Setzer, K. Jacobi, P. Ruggerone, and M. Scheffler,
"The importance of high-index surfaces for the morphology of GaAs quantum dots". J. Appl. Phys. 85, 3597-3601 (1999).
Reprint download: pdf- C. Stampfl, H.J. Kreuzer, S.H. Payne, and M. Scheffler,
"Challenges in predictive calculations of processes at surfaces: surface thermodynamics and catalytic reactions". Appl. Phys. A 69, 471-480 (1999).
Reprint download: pdf C. Stampfl, H.J. Kreuzer, S.H. Payne, H. Pfnür, and M. Scheffler,
"First-principles theory of surface thermodynamics and kinetics". Phys. Rev. Lett. 83, 2993-2996 (1999).
Reprint download: pdf- C. Stampfl and M. Scheffler,
"Density functional theory study of the catalytic oxidation of CO over transition metal surfaces". Surf. Sci. 433-435, 119-126 (1999).
Reprint download: pdf L.G. Wang, P. Kratzer, M. Scheffler, and N. Moll,
"Formation and stability of self-assembled coherent islands in highly mismatched heteroepitaxy". Phys. Rev. Lett. 82, 4042-4045 (1999).
Reprint download: pdfJ. Xie, S. de Gironcoli, S. Baroni, and M. Scheffler,
"First-principles calculation of the thermal properties of silver". Phys. Rev. B 59, 965-969 (1999).
Reprint download: pdf- J. Xie, S. de Gironcoli, S. Baroni, and M. Scheffler,
"Temperature dependent surface relaxations of Ag(111)". Phys. Rev. B 59, 970-974 (1999).
Reprint download as: pdf T.K. Zywietz, J. Neugebauer, and M. Scheffler,
"The adsorption of oxygen at GaN surfaces". Appl. Phys. Lett. 74, 1695-1697 (1999).
Reprint download: pdf
1998
Articles
- G. Boisvert, L.J. Lewis, and M. Scheffler,
"Island morphology and adatom self-diffusion on Pt(111)". Phys. Rev. B 57, 1881-1889 (1998).
Reprint download: pdf - M. Fuchs, M. Bockstedte, E. Pehlke, and M. Scheffler,
"Pseudopotential study of binding properties of solids within generalized gradient approximations: The role of core-valence exchange-correlation". Phys. Rev. B 57, 2134-2145 (1998).
Reprint download: pdf - A. Gross and M. Scheffler,
"Ab initio quantum and molecular dynamics of the dissociative adsorption of hydrogen on Pd(100)". Phys. Rev. B 57, 2493-2506 (1998).
Reprint download: pdf - A. Gross, C.-M. Wei, and M. Scheffler,
"Poisoning of hydrogen dissociation at Pd(100) by adsorbed sulfur studied by ab initio quantum dynamics and ab initio molecular dynamics". Surf. Sci. 416, L1095-L1100 (1998).
Reprint download: pdf - P. Kratzer, C.G. Morgan, and M. Scheffler,
"Density-functional theory studies on microscopic processes of GaAs growth". Progress in Surf. Sci. 59, 135-147 (1998).
Reprint download: pdf - P. Kratzer, E. Pehlke, M. Scheffler, M.B. Raschke, and U. Höfer,
"Highly site-specific H2 adsorption on vicinal Si(001) surfaces". Phys. Rev. Lett. 81, 5596-5599 (1998).
Reprint download: pdf - N. Moll, M. Scheffler, and E. Pehlke,
"Influence of surface stress on the equilibrium shape of strained quantum dots". Phys. Rev. B 58, 4566-4571 (1998).
Reprint download: pdf - J. Neugebauer, T. Zywietz, M. Scheffler, J.E. Northrup, and Ch.G. Van de Walle,
"Clean and As-covered zinc-blende GaN (001) surfaces: Novel surface structures and surfactant behavior". Phys. Rev. Lett. 80, 3097-3100 (1998).
Reprint download: pdf - K. Pohl, J.-H. Cho, K. Terakura, M. Scheffler, and E.W. Plummer,
"Anomalously large thermal expansion at the (0001) surface of beryllium without observable interlayer anharmonicity". Phys. Rev. Lett. 80, 2853-2856 (1998).
Reprint download: pdf C. Ratsch, P. Ruggerone, and M. Scheffler,
"Study of strain and temperature dependence of metal epitaxy". In: Morphological Organization in Epitaxial Growth and Removal, Vol. 14, (Eds.) Z. Zhang, M.G. Lagally. World Scientific, Singapore 1998, 3-29.
https://doi.org/10.1142/9789812816245_0001
Reprint download: pdf- C. Ratsch and M. Scheffler,
"Density-functional theory calculations of hopping rates of surface diffusion". Phys. Rev. B 58, 13163-13166 (1998).
Reprint download: pdf P. Ruggerone, A. Kley, and M. Scheffler,
"Bridging the length and time scales: from ab initio electronic structure calculations to macroscopic proportions". Comments Cond. Mat. Phys. 18, 261-277 (1998).
https://doi.org/10.48550/arXiv.cond-mat/9802012
Reprint download: pdf- G. Schwarz, A. Kley, J. Neugebauer, and M. Scheffler,
"Electronic and structural properties of vacancies on and below the GaP(110) surface". Phys. Rev. B 58, 1392-1400 (1998).
Reprint download: pdf - S. Schwegmann, A.P. Seitsonen, V. De Renzi, H. Dietrich, H. Bludau, M. Gierer, H. Over, K. Jacobi, M. Scheffler, and G. Ertl,
"Oxygen adsorption on the Ru(1010) surface: Anomalous coverage dependence". Phys. Rev. B 57, 15487-15495 (1998).
Reprint download: pdf - C. Stampfl, K. Kambe, R. Fasel, P. Aebi, and M. Scheffler,
"Theoretical analysis of the electronic structure of the stable and metastable c(2x2) phases of Na on Al(001): Comparison with angle-resolved ultraviolet photoemission spectra". Phys. Rev. B 57, 15251-15260 (1998).
Reprint download: pdf C. Stampfl and M. Scheffler,
"Coadsorption of CO and O on Ru(0001): A structural analysis by density functional theory". Israel Journal of Chemistry 38, 409-414 (1998).
https://doi.org/10.48550/arXiv.cond-mat/9808255
Reprint download: pdf- F. Wagner, T. Laloyaux, and M. Scheffler,
"Errors in Hellmann-Feynman forces due to occupation-number broadening and how they can be corrected". Phys. Rev. B 57, 2102-2107 (1998).
Reprint download: pdf X.-G. Wang, W. Weiss, Sh.K. Shaikhutdinov, M. Ritter, M. Petersen, F. Wagner, R. Schlögl, and M. Scheffler,
"The hematite (Alpha-Fe2O3)(0001) surface: Evidence for domains of distinct chemistry". Phys. Rev. Lett. 81, 1038-1041 (1998).
Reprint download: pdf- C.M. Wei, A. Gross, and M. Scheffler,
"Ab initio calculation of the potential energy surface for the dissociation of H2 on the sulfur-covered Pd(100) surface". Phys. Rev. B 57, 15572-15584 (1998).
Reprint download: pdf - J. Xie and M. Scheffler,
"Structure and dynamics of Rh surfaces". Phys. Rev. B 57, 4768-4775 (1998).
Reprint download: pdf T. Zywietz, J. Neugebauer, and M. Scheffler,
"Adatom diffusion at GaN(0001) and (0001) surfaces". Appl. Phys. Lett. 73, 487-489 (1998).
https://doi.org/10.1063/1.121909
Reprint download: pdfT.K. Zywietz, J. Neugebauer, M. Scheffler, and J.E. Northrup,
"Novel reconstruction mechanisms: A comparison between group-III-nitrides and "traditional"III-V-semiconductors". HCM Newsletter (Psi k Network) 29 (1998).
https://doi.org/10.48550/arXiv.physics/9810003
Reprint download: pdf- T.K. Zywietz, J. Neugebauer, M. Scheffler, J.E. Northrup, and C.G. Van de Walle,
"Surface structures, surfactants and diffusion at cubic and wurtzite GaN". MRS Internet J. of Nitride Sem. Res. 3, 26 (1998).
1997
Articles
- P. Alippi, P.M. Marcus, and M. Scheffler,
"Strained tetragonal states and bain paths in metals", Phys. Rev. Lett. 78, 3892-3895 (1997).
Reprint download: pdf - M. Arnold, G. Hupfauer, P. Bayer, L. Hammer, K. Heinz, B. Kohler, and M. Scheffler,
"Hydrogen on W(110): an adsorption structure revisited". Surf. Sci. 382, 288-299 (1997).
Reprint download: pdf - M. Bockstedte, A. Kley, J. Neugebauer, and M. Scheffler,
"Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics". Comput. Phys. Commun. 107, 187-222 (1997).
Reprint download: pdf M. Bockstedte and M. Scheffler,
"Theory of self-diffusion in GaAs". Z. Phys. Chem. 200, 195-207 (1997).
https://doi.org/10.48550/arXiv.cond-mat/9612026
Reprint download: pdf- J.-H. Cho and M. Scheffler,
"Surface relaxation and ferromagnetism of Rh(001)", Phys. Rev. Lett. 78, 1299-1302 (1997).
Reprint download: pdf - M.V. Ganduglia-Pirovano, J. Kudrnovský, and M. Scheffler,
"Adlayer core-level shifts of random metal overlayers on transition-metal substrates", Phys. Rev. Lett. 78, 1807-1810 (1997).
Reprint download: pdf - A. Gross, M. Bockstedte, and M. Scheffler,
"Ab initio molecular dynamics study of the desorption of D2 from Si(100)". Phys. Rev. Lett. 79, 701-704 (1997).
Reprint download: pdf A. Gross and M. Scheffler,
"Role of zero-point effects in catalytic reactions involving hydrogen". J. Vac. Sci. Technol. A 15, 1624-1629 (1997).
https://doi.org/10.48550/arXiv.cond-mat/9702090
Reprint download: pdfA. Gross and M. Scheffler,
"Steering and isotope effects in the dissociative adsorption of H2/Pd(100)". In: Frontiers in Materials Modelling and Design V, Eds. V. Kumar, S. Sengupta, B. Raj. Springer Proc. in Physics, Springer, Heidelberg 1997, 285-292.
Reprint download: pdf- A. Gross and M. Scheffler,
"Steering and ro-vibrational effects on dissociative adsorption and associative desorption of H2/Pd(100)", Prog. Surf. Sci. 53, 187-196 (1997).
Reprint download: pdf - A. Kley, P. Ruggerone, and M. Scheffler,
"Novel diffusion mechanism on the GaAs (001) surface: the role of adatom-dimer interaction". Phys. Rev. Lett. 79, 5278-5281 (1997).
Reprint download: pdf - B. Kohler, P. Ruggerone, and M. Scheffler,
"Ab initio study of the anomalies in the He-atom-scattering spectra of H/Mo(110) and H/W(110)". Phys. Rev. B 56, 13503-13518 (1997).
Reprint download: pdf S. Narasimhan and M. Scheffler,
"A model for the thermal expansion of Ag(111) and other metal surfaces". Z. Phys. Chem. 202, 253-262 (1997).
https://doi.org/10.48550/arXiv.mtrl-th/9609011ps
Reprint download: pdfE. Pehlke, N. Moll, A. Kley, and M. Scheffler,
"Shape and stability of quantum dots". Appl. Phys. A 65, 525-534 (1997).
https://doi.org/10.1007/s003390050619E. Pehlke, N. Moll, and M. Scheffler,
"The equilibrium shape of quantum dots". In: Proc. VI Italian-Swiss Workshop on Advances in Computational Materials Science, Eds. V. Fiorentini, F. Meloni. Conf. Proc. 55, Italian Physical Society, Bologna 1997, 23-32.
https://doi.org/10.48550/arXiv.cond-mat/9612004
Reprint download: pdf- M. Petersen, P. Ruggerone, and M. Scheffler,
"He scattering from metal surfaces". In: Proc. VI Italian-Swiss Workshop on Advances in Computational Materials Science, Eds. V. Fiorentini, F. Meloni. Conf. Proc. 55, Italian Physical Society, Bologna 1997, 43-52. C. Ratsch, P. Ruggerone, and M. Scheffler,
"Density-functional theory of surface diffusion and epitaxial growth of metals". In: Surface Diffusion: Atomistic and Collective Processes, (Ed.) M.C. Tringides. NATO ASI Series B: Physics Vol. 360, Plenum Press, New York 1997, 83-101.
https://doi.org/10.48550/arXiv.cond-mat/9702050
Reprint download: pdf- C. Ratsch, A.P. Seitsonen, and M. Scheffler,
"Strain dependence of surface diffusion: Ag on Ag(111) and Pt(111)". Phys. Rev. B 55, 6750-6753 (1997).
Reprint download: pdf P. Ruggerone, A. Kley, and M. Scheffler,
"Bridging the length and time scales: from ab initio electronic structure calculations to macroscopic proportions". (Ed.) Z. Szotek. HCM Newsletter (Psi k Network), 21, 75-87 (1997).
https://doi.org/10.48550/arXiv.cond-mat/9802012
Reprint download: pdf- P. Ruggerone, A. Kley, and M. Scheffler,
"Microscopic aspects of homoepitaxial growth". Progress in Surf. Sci. 54, 331-340 (1997).
Reprint download: pdf - P. Ruggerone, A. Kley, and M. Scheffler,
"Microscopic processes behind metal homoepitaxy". In: Proc. VI Italian-Swiss Workshop on Advances in Computational Materials Science, Eds. V. Fiorentini, F. Meloni. Conf. Proc. 55, Italian Physical Society, Bologna 1997, 33-42. P. Ruggerone, C. Ratsch, and M. Scheffler,
"Density-functional theory of epitaxial growth of metals". In: Growth and Properties of Ultrathin Epitaxial Layers, Eds. D.A. King, D.P. Woodruff. The Chemical Physics of Solid Surfaces, Vol. 8, Elsevier, Amsterdam 1997, 490-544.
https://doi.org/10.48550/arXiv.cond-mat/9702094
Reprint download: pdf- C. Stampfl and M. Scheffler,
"Anomalous behavior of Ru for catalytic oxidation: A theoretical study of the catalytic reaction CO + 1/2 O2- CO2". Phys. Rev. Lett. 78, 1500-1503 (1997).
Reprint download: pdf C. Stampfl and M. Scheffler,
"Mechanism of efficient carbon monoxide oxidation at Ru(0001)". J. Vac. Sci. Technol. A 15, 1635-1641 (1997).
Reprint download: pdf- C. Stampfl and M. Scheffler,
"Study of CO oxidation over Ru(0001) at high gas pressures", Surf. Sc. 377-379, 808-812 (1997).
Reprint download: pdf - D. Tománek, S. Wilke, and M. Scheffler,
"Hydrogen-induced polymorphism of the Pd(110) surface". Phys. Rev. Lett. 79, 1329-1332 (1997).
Reprint download: pdf - B.D. Yu and M. Scheffler,
"Ab initio study of step formation and self-diffusion on Ag(100)". Phys. Rev. B 55, 13916-13924 (1997).
Reprint download: pdf - B.D. Yu and M. Scheffler,
"Physical origin of exchange diffusion on fcc(100) metal surfaces". Phys. Rev. B 56, R15569-R15572 (1997).
Reprint download: pdf
1996
Articles
- J.-H. Cho and M. Scheffler,
"Ab initio pseudopotential study of Fe, Co, and Ni employing the spin-polarized LAPW approach", Phys. Rev. B 53, 10685-10689 (1996).
Reprint download: pdf A. Gross, M. Bockstedte, and M. Scheffler,
"Ab initio Molecular Dynamics Study of D2 Desorption from Si(100)", In: Proc. 23rd Int. Conf. on the Physics of Semiconductors, Eds. M. Scheffler, R. Zimmermann. World Scientific, Singapore 1996, 951-954.
https://doi.org/10.48550/arXiv.mtrl-th/9607011- A. Gross and M. Scheffler,
"Gross and Scheffler Reply", Phys. Rev. Lett. 77, 405 (1996).
Reprint download: pdf - A. Gross and M. Scheffler,
"Influence of molecular vibrations on dissociative adsorption", Chem. Phys. Lett. 256, 417-423 (1996).
Reprint download: pdf - A. Gross and M. Scheffler,
"Scattering of hydrogen molecules from a reactive surface: strong off-specular and rotationally inelastic diffraction", Chem. Phys. Lett. 263, 567-573 (1996).
Reprint download: pdf - A. Gross, S. Wilke, and M. Scheffler,
"Six-dimensional quantum dynamics of adsorption and desorption of H2 at Pd(100): no need for a molecular precursor adsorption state", Surf. Sci. 357-358, 614-618 (1996).
Reprint download: pdf - D. Hennig, M.V. Ganduglia-Pirovano, and M. Scheffler,
"Adlayer core-level shifts of admetal monolayers on transition metal substrates and their relation to the surface chemical reactivity", Phys. Rev. B 53, 10344-10347 1996.
Reprint download: pdf A. Kley and M. Scheffler,
"Diffusivity of Ga and Al adatoms on GaAs(001)", In: Proc. 23rd Int. Conf. on the Physics of Semiconductors, Eds. M. Scheffler, R. Zimmermann. World Scientific, Singapore 1996, 1031-1034.
https://doi.org/10.48550/arXiv.mtrl-th/9609010- B. Kohler, P. Ruggerone, and M. Scheffler,
"Anomalies in He atom scattering spectra of the H-covered Mo(110) and W(110) surfaces", Surf. Sci. 368, 213-221 (1996).
Reprint download: pdf B. Kohler, P. Ruggerone, M. Scheffler, and E. Tosatti,
"Enhanced electron-phonon coupling at the Mo and W(110) surfaces induced by adsorbed hydrogen", Z. Phys. Chem. 197, 193-202 (1996).
https://doi.org/10.48550/arXiv.mtrl-th/9510004- B. Kohler, S. Wilke, M. Scheffler, R. Kouba, and C. Ambrosch-Draxl,
"Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN", Comput. Phys. Commun. 94, 31-48 (1996).
Reprint download: pdf - N. Moll, A. Kley, E. Pehlke, and M. Scheffler,
"GaAs equilibrium crystal shape from first-principles", Phys. Rev. B 54, 8844-8855 (1996).
Reprint download: pdf J. Neugebauer and C.G. Van de Walle,
"Role of defects and impurities in doping of GaN", In: Proc. 23rd Int. Conf. on the Physics of Semiconductors, Eds. M. Scheffler, R. Zimmermann. World Scientific, Singapore 1996, 2849-2856.
https://doi.org/10.48550/arXiv.mtrl-th/9609006E. Pehlke, N. Moll, and M. Scheffler,
"The equilibrium shape of InAs quantum dots grown on a GaAs(001) substrate", In: Proc. 23rd Int. Conf. on the Physics of Semiconductors, Eds. M. Scheffler, R. Zimmermann. World Scientific, Singapore 1996, 1301-1304.
https://doi.org/10.48550/arXiv.mtrl-th/9607012- M. Petersen, S. Wilke, P. Ruggerone, B. Kohler, and M. Scheffler,
"Scattering of rare-gas atoms at a metal surface: Evidence of anticorrugation of the helium-atom potential-energy surface and the surface electron density", Phys. Rev. Lett. 76, 995-998 (1996).
Reprint download: pdf - M. Scheffler, V. Fiorentini, and S. Oppo,
"Homoepitaxial growth of metals and the role of surfactants", In: Surface Science: Principles and Current Applications, Eds. R.J. MacDonald, E.C. Taglauer, K.R. Wandelt. Springer, Berlin 1996, 219-231. - C. Stampfl and M. Scheffler,
"Theoretical study of O adlayers on Ru(0001)", Phys. Rev. B 54, 2868-2872 (1996).
Reprint download: pdf - C. Stampfl, S. Schwegmann, H. Over, M. Scheffler, and G. Ertl,
"Structure and stability of a high-coverage (1x1) oxygen phase on Ru(0001)", Phys. Rev. Lett. 77, 3371-3374 (1996).
Reprint download: pdf - R. Stumpf and M. Scheffler,
"Ab-initio calculations of energies and self-diffusion on flat and stepped surfaces of Al and their implications on crystal growth", Phys. Rev. B 53, 4958-4973 (1996).
Reprint download: pdf - S. Wilke, M.H. Cohen, and M. Scheffler,
"Local isoelectronic reactivity of solid surfaces", Phys. Rev. Lett. 77, 1560-1564 (1996).
Reprint download: pdf - S. Wilke and M. Scheffler,
"Mechanism of poisoning the catalytic activity of Pd(100) by a sulfur adlayer", Phys. Rev. Lett. 76, 3380-3383 (1996).
Reprint download: pdf - S. Wilke and M. Scheffler,
"Potential energy surface for H2 dissociation over Pd(100)", Phys. Rev. B 53, 4926-4932 (1996).
Reprint download: pdf - B. D. Yu, and M. Scheffler,
"Anisotropy of growth of the close-packed surfaces of silver", Phys. Rev. Lett. 77, 1095-1098 (1996).
Reprint download: pdf
1995
Articles
- P. Becker, U. Kütgens, J. Stumpel, S. Biernacki, and M. Scheffler,
"The silicon-28 lattice parameter", PTB-Mitteilungen 105, 95-98 (1995). - W. Berndt, D. Weick, C. Stampfl, A.M. Bradshaw, and M. Scheffler,
"Structural analysis of the two c(2x2) phases of Na adsorbed on Al(100)", Surf. Sci. 330, 182-192 (1995).
Reprint download: pdf - J. Burchhardt, M.M. Nielsen, D. L. Adams, E. Lundgren, J. N. Andersen, C. Stampfl, M. Scheffler, A. Schmalz, S. Aminpirooz, and J. Haase,
"Formation and structural analysis of a surface alloy: Al(111)-(2 x 2)-Na", Phys. Rev. Lett. 74, 1617-1620 (1995).
Reprint download: pdf - M.W. Finnis, R. Kaschner, C. Kruse, J. Furthmüller, and M. Scheffler,
"The interaction of a point charge with a metal surface: theory and calculations for (111), (100) and (110) aluminium surfaces", J. Phys.: Condens. Matter 7, 2001-2019 (1995). - V. Fiorentini, M. Methfessel, and M. Scheffler,
"Surface stress, relaxation and reconstruction in fcc transition metals", Vuoto XXIV, 21-24 (1995). - V. Fiorentini, S. Oppo, and M. Scheffler,
"Towards an understanding of surfactant action on the epitaxial growth of metals: the case of Sb on Ag(111)", Appl. Phys. A 60, 399-402 (1995). - J. Furthmüller, G. Kresse, J. Hafner, R. Stumpf, and M. Scheffler,
"Site-selective adsorption of C atoms on Al(111) surfaces", Phys. Rev. Lett. 74, 5084-5087 (1995).
Reprint download: pdf - A. Gross, S. Wilke, and M. Scheffler,
"Six-dimensional quantum dynamics of adsorption and desorption of H2 at Pd(100): Steering and steric effects", Phys. Rev. Lett. 75, 2718-2721 (1995).
Reprint download: pdf - B. Hammer and M. Scheffler,
"Local chemical reactivity of a metal alloy surface", Phys. Rev. Lett. 74, 3487-3490 (1995).
Reprint download: pdf - A.T. Hanbicki, A.P. Baddorf, E.W. Plummer, B. Hammer, and M. Scheffler,
"The interaction of hydrogen with the (110) surface of NiAl", Surf. Sci. 331-333, 811-817 (1995).
Reprint download: pdf - A. Kley, J. Neugebauer, and M. Scheffler,
"Interface stability and valence-band offsets for the GaAs/ZnSe(001) heterojunction", In: Proc.of the 22nd International Conference on the Physics of Semiconductors, Ed. D.J. Lockwood, 775-782 (World Scientific, Singapore 1995). - B. Kohler, P. Ruggerone, S. Wilke, and M. Scheffler,
"Frustrated H-induced instability of Mo(110)", Phys. Rev. Lett. 74, 1387-1390 (1995).
Reprint download: pdf - M. Methfessel, D. Hennig, and M. Scheffler,
"Enhanced screening of core holes at transition-metal surfaces", Surf. Rev. and Lett. 2, 197-201 (1995).
Reprint download: pdf - N. Moll, M. Bockstedte, M. Fuchs, E. Pehlke, and M. Scheffler,
"Application of generalized gradient approximations: The diamond-ß-tin phase transition in Si and Ge", Phys. Rev. B 52, 2550-2556 (1995).
Reprint download: pdf - S. Oppo, V. Fiorentini, and M. Scheffler,
"Size-effect surfactants for metal-on-metal growth: Sb on Ag(111)". Vuoto XXIV, 37-39 (1995). - O. Pankratov and M. Scheffler,
"Formation of localized excitons and the breaking of chemical bonds at III-V (110) surfaces", In: Proc. of the 22nd International Conference on the Physics of Semiconductors, Ed. D.J. Lockwood, 485-488 (World Scientific, Singapore, 1995). - O. Pankratov and M. Scheffler,
"Localized excitons and breaking of chemical bonds at III-V (110) surfaces", Phys. Rev. Lett. 75, 701-704 (1995).
Reprint download: pdf - E. Pehlke and M. Scheffler,
"Hydrogen adsorption on and desorption from Si(001)", In: Proc. of the 22nd International Conference on the Physics of Semiconductors, Ed. D.J. Lockwood, 549-552 (World Scientific, Singapore, 1995). - E. Pehlke and M. Scheffler,
"Theory of adsorption and desorption of H2/Si(001)", Phys. Rev. Lett. 74, 952-955 (1995).
Reprint download: pdf P. Ruggerone, B. Kohler, S. Wilke, and M. Scheffler,
"Electronic origin of the H-induced phonon anomalies on Mo(110)", In: Electronic Surface and Interface States on Metallic Systems, Eds. E. Bertel, M. Donath (World Scientific, Singapore, 1995) 113-126.
https://doi.org/10.1142/9789814533645C. Stampfl and M. Scheffler,
"Theory of alkali metal adsorption on close-packed metal surfaces", Surf. Rev. and Lett. 2, 317-343 (1995).
https://doi.org/10.48550/arXiv.mtrl-th/9501003- B. Wenzien, J. Bormet, and M. Scheffler,
"Green function for crystal surfaces I", Comput. Phys. Commun. 88, 230-248 (1995).
Reprint download: pdf - S. Wilke and M. Scheffler,
"Poisoning of Pd(100) for the dissociation of H2: a theoretical study of co-adsorption of hydrogen and sulphur", Surf. Sci. 329, L605-L610 (1995).
Reprint download: pdf
1994
Articles
- J.N. Andersen, D. Hennig, E. Lundgren, M. Methfessel, R. Nyholm, and M. Scheffler,
"Surface core-level shifts of some 4d-metal single-crystal surfaces: Experiments and ab-initio calculations", Phys. Rev. B 50, 17525-17533 (1994).
Reprint download: pdf - S.W. Biernacki and M. Scheffler,
"The influence of the isotopic composition on the thermal expansion of crystalline Si", J. Phys.: Condens. Matter 6, 4879-4884 (1994). - J. Bormet, J. Neugebauer, and M. Scheffler,
"Chemical trends and bonding mechanisms for isolated adsorbates on Al(111)", Phys. Rev. B 49, 17242-17252 (1994).
Reprint download: pdf - J. Bormet, B. Wenzien, and M. Scheffler,
"A self-consistent surface Green-function (SSGF) method for the calculation of isolated adsorbate atoms on a semi-infinite crystal", Comput. Phys. Commun. 79, 124-142 (1994).
Reprint download: pdf - J. Dabrowski, E. Pehlke, and M. Scheffler,
"Calculation of the surface stress anisotropy for the buckled Si(001)(1x2) and p(2x2) surfaces", Phys. Rev. B 49, 4790-4793 (1994).
Reprint download: pdf - J. Dabrowski, E. Pehlke, and M. Scheffler,
"Relation between the atomic structure and the surface-stress anisotropy: Calculations for the clean Si(001) surface", J. Vac. Sci. Technol. B 12, 2675-2677 (1994). - A. Gross, B. Hammer, M. Scheffler, and W. Brenig,
"High-dimensional quantum dynamics of adsorption and desorption of H2 at Cu(111)", Phys. Rev. Lett. 73, 3121-3124 (1994).
Reprint download: pdf - B. Hammer, M. Scheffler, K.W. Jacobsen, and J.K. Nørskov,
"Multidimensional potential energy surface for H2 dissociation over Cu(111)", Phys. Rev. Lett. 73, 1400-1403 (1994).
Reprint download: pdf - M. Heinemann and M. Scheffler,
"The formation of a Schottky barrier: Na on GaAs(110)", In: Proc. 4th Int. Conf. on the Formation of Semiconductor Interfaces (ICFSI-4), Eds. B. Lengeler, H. Lüth, W. Mönch, J. Pollmann. World Scientific, Singapore 1994, 297-300. - M. Heinemann and M. Scheffler,
"Thick sodium overlayers on GaAs(110)", Phys. Rev. B 49, 5516-5521 (1994).
Reprint download: pdf - D. Hennig, M. Methfessel, and M. Scheffler,
"Ab initio calculation of surface core-level shifts for transition metal surfaces", Surf. Sci. 307-309, 933-935 (1994).
Reprint download: pdf - B. Kohler, M. Fuchs, K. Freihube, and M. Scheffler,
"Comment on "Local exchange-correlation functional: Numerical test for atoms and ions", Phys. Rev. A 49, 5152-5155 (1994).
Reprint download: pdf - T. Kraft, P.M. Marcus, and M. Scheffler,
"Atomic and magnetic structure of fcc Fe/Cu(100)", Phys. Rev. B 49, 11511-11514 (1994).
Reprint download: pdf - J. Neugebauer and M. Scheffler,
"Alkali-metal adsorbates on aluminum (111): The interplay and competition of adsorbate-substrate and adsorbate-adsorbate interactions", Prog. Surf. Sci. 46, 295-304 (1994). - S. Oppo, V. Fiorentini, and M. Scheffler,
"Surface alloying and surfactant action of Sb on Ag(111)", Mat. Res. Soc. Symp. Proc. 317, 323-328 (1994). - O. Pankratov and M. Scheffler,
"Surface polarons and bipolarons at GaAs(110) with adsorbed alkali metals", Surf. Sci. 307-309, 1001-1006 (1994). - C. Stampfl, J. Neugebauer, and M. Scheffler,
"Alkali-metal adsorption on Al(111) and Al(100)", Surf. Sci. 307-309, 8-15 (1994). C. Stampfl, J. Neugebauer, and M. Scheffler,
"Theoretical evidence for unusual bonding geometry and phase transitions of Na on Al(001)", Surf. Rev. and Lett. 1, 213-219 (1994).
https://doi.org/10.1142/S0218625X94000217- C. Stampfl, M. Scheffler, H. Over, J. Burchhardt, M. Nielsen, D. L. Adams, and W. Moritz,
"LEED structural analysis of Al(111)-K(sqrt 3 x sqrt 3)R30o: Identification of stable and metastable adsorption sites", Phys. Rev. B 49, 4959-4972 (1994).
Reprint download: pdf - C. Stampfl and M. Scheffler,
"Theoretical identification of a (2 x 2) composite double layer ordered surface alloy of Na on Al(111)", Surf. Sci. 319, L23-L28 (1994). - R. Stumpf and M. Scheffler,
"Mechanisms of self-diffusion on flat and stepped Al surfaces", Surf. Sci. 307-309, 501-506 (1994). - R. Stumpf and M. Scheffler,
"Simultaneous calculation of the equilibrium atomic structure and its electronic ground state using density-functional theory", Comput. Phys. Commun. 79, 447-465 (1994). - R. Stumpf and M. Scheffler,
"Theory of self-diffusion at and growth of Al(111)", Phys. Rev. Lett. 72, 254-257 (1994); 73, 508 (1994).
Reprint download: pdf
Reprint download: pdf - S. Wilke, D. Hennig, R. Löber, M. Methfessel, and M. Scheffler,
"Ab-initio study of hydrogen adsorption on Pd(100)", Surf. Sci. 307-309, 76-81 (1994). - K. Yamada, T. Kraft, T. Aisaka, A. Ishii, and M. Scheffler,
"Spin- and angle-resolved UPS spectrum calculation for ferromagnetic Nickel", Trans. Mat. Res. Soc. Jpn. 16A, 259-262 (1994). Ch. Ziegler, U. Scherz, and M. Scheffler,
"Pressure dependences of transition energies of the As antisite and the Ga-vacancy-As-interstitial pair compared to stable and metastable EL2", Mat. Sci. Forum 143-147, 995-1000 (1994).
1993
Articles
- F. Bechstedt, and M. Scheffler,
"Alkali adsorption on GaAs(110): atomic structure, electronic states and surface dipoles", Surf. Sci. Report 18, 145-198 (1993). - G. Doyen, D. Drakova, and M. Scheffler,
"Green-function theory of scanning tunneling microscopy: Tunnel current and current density for clean metal surfaces", Phys. Rev. B 47, 9778-9790 (1993).
Reprint download: pdf - V. Fiorentini, M. Methfessel, and M. Scheffler,
"Electronic and structural properties of GaN by the full-potential linear muffin-tin orbitals method: The role of the d electrons", Phys. Rev. B 47, 13353-13362 (1993).
Reprint download: pdf - V. Fiorentini, M. Methfessel, and M. Scheffler,
"Reconstruction mechanism of fcc transition metal (001) surfaces", Phys. Rev. Lett. 71, 1051-1054 (1993); Phys. Rev. Lett. 81, 2184 (1998).
Reprint download: pdf, pdf - D. Hennig, M. Methfessel, and M. Scheffler,
"Ab-initio calculation of the initial- and final-state effects on core-level shifts at transition metal surfaces", In: Proc. of the ICPTM, Eds. P.M. Oppeneer, J. Kübler. World Scientific, Singapore 1993, 542-545.
Reprint download: pdf - T. Kraft, P.M. Marcus, M. Methfessel, and M. Scheffler,
"Elastic constants of Cu and the instability of its bcc structure", Phys. Rev. B 48, 5886-5890 (1993).
Reprint download: pdf - T. Kraft, M. Methfessel, M. van Schilfgaarde, and M. Scheffler,
"Effect of substrate-imposed strain on the growth of metallic overlayers calculated for fcc and hcp iron", Phys. Rev. B 47, 9862-9869 (1993).
Reprint download: pdf - T. Kraft, M. Methfessel, M. van Schilfgaarde, and M. Scheffler,
"Elastic properties of strained fcc and hcp iron", In: Proc. of the ICPTM, Eds. P. M. Oppeneer, J. Kübler. World Scientific, Singapore 1993, 207-211. - M. Methfessel, D. Hennig, and M. Scheffler,
"Ab-initio calculations of the initial- and final-state effects on the surface core-level shift of transition metals", Surf. Sci. 287/288, 785-788 (1993).
Reprint download: pdf - M. Methfessel, M. van Schilfgaarde, and M. Scheffler,
"Electronic structure and bonding in the metallocarbohedrene Ti8C12", Phys. Rev. Lett. 70, 29-32 (1993); 71, 209 (1993).
Reprint download: pdf,
Reprint download: pdf - J. Neugebauer, and M. Scheffler,
"Mechanisms of island formation of alkali-metal adsorbates on Al(111)", Phys. Rev. Lett. 71, 577-580 (1993).
Reprint download: pdf - J. Neugebauer, and M. Scheffler,
"Theory of adsorption and desorption in high electric fields", Surf. Sci. 287/288, 572-576 (1993). - S. Oppo, V. Fiorentini, and M. Scheffler,
"Theory of adsorption and surfactant effect of Sb on Ag(111)", Phys. Rev. Lett. 71, 2437-2440 (1993).
Reprint download: pdf - O. Pankratov and M. Scheffler,
"Bound bipolaron at the surface: The negative-U behavior of GaAs(110) with adsorbed alkali metals", Phys. Rev. Lett. 71, 2797-2800 (1993).
Reprint download: pdf - O. Pankratov and M. Scheffler,
"Clustering and correlations on GaAs-metal interface", In: Semiconductor Interfaces at the Sub-Nanometer Scale, Eds. H. W. M. Salemink, M. D. Pashley. NATO ASI Series E: Applied Sciences 243, Kluwer Academic Publishers, The Netherlands 1993, 121-126. - O. Pankratov and M. Scheffler,
"Electron correlations on a potassium-covered GaAs(110) surface: ab-initio calculations of the Hubbard correlation energy", Surf. Sci. 287/288, 584-587 (1993). - O. Pankratov and M. Scheffler,
"Hubbard correlations and charge transfer at the GaAs(110) surface with alkali adsorbates", Phys. Rev. Lett. 70, 351-354 (1993).
Reprint download: pdf - E. Pehlke and M. Scheffler,
"Evidence for site-sensitive screening of core holes at the Si and Ge(001) surface", Phys. Rev. Lett. 71, 2338-2341 (1993).
Reprint download: pdf - H.M. Polatoglou, M. Methfessel, and M. Scheffler,
"Vacancy-formation energies at the (111) surface and in bulk Al, Cu, Ag, and Rh", Phys. Rev. B 48, 1877-1883 (1993).
Reprint download: pdf - M. Scheffler, J. Neugebauer, and R. Stumpf,
"A step from surface fiction towards surface science", J. Phys.: Codens. Matter 5, A91-A94 (1993). - U. Scherz and M. Scheffler,
"Density-functional theory of sp-bonded defects in III/V semiconductors", In: Semiconductors and Semimetals, Vol. 38 (Imperfections in III/V Materials), Ed. E. Weber. Academic Press, Boston 1993, 1-58.
Reprint download: pdf - C. Stampfl, J. Burchhardt, M. Nielsen, D.L. Adams, M. Scheffler, H. Over, and W. Moritz,
"The structure of Al(111)-K-(sqrt 3 x sqrt 3) R30o determined by LEED: stable and metastable adsorption sites", Surf. Sci. 287/288, 418-422 (1993). - B. Wenzien, J. Bormet, J. Neugebauer, and M. Scheffler,
"Electronic structure of (sqrt 3 x sqrt 3)-R30o-Na and -K on Al(111): comparison of "normal"and substitutional adsorption sites", Surf. Sci. 287/288, 559-563 (1993).
Reprint download: pdf - V.Yu. Aristov, M. Bertolo, K. Jacobi, F. Máca, and M. Scheffler,
"Experimental and theoretical investigation of the electronic structure of silver deposited onto InSb(110) at 10 K," Phys. Rev. B 48, 5555-5566 (1993).
Reprint download: pdf Ch. Ziegler, U. Scherz, and M. Scheffler,
"Pressure dependence of deep levels of the As antisite, the Ga-vacancy-As-interstitial pair, and of the stable and metastable states of EL2", Phys. Rev. B 47, 16624-16627 (1993).
Reprint download: pdf
1992
Articles
- J. Dabrowski, E. Pehlke, and M. Scheffler,
"DFT-LDA calculations of surface core-level shifts for Si(001), Ge(001), and Ge on Si(001) (2x1) surfaces", In: Proc. of the 21st International Conference on the Physics of Semiconductors, Eds. P. Jiang, H.Z. Zheng. World Scientific, Singapore 1992, 389-392.
Reprint download: pdf - J. Dabrowski and M. Scheffler,
"Defect metastability in III-V compounds", Mat. Sci. Forum 83-87, 735-750 (1992).
Reprint download: pdf - J. Dabrowski and M. Scheffler,
"Self-consistent study of the electronic and structural properties of the clean Si(001) (2x1) surface", Appl. Surf. Sci. 56-58, 15-19 (1992).
Reprint download: pdf - J. Dabrowski and M. Scheffler,
"Theory of defect metastabilities in III-V compounds", Physica Scripta T45, 151-153 (1992). - G. Doyen, D. Drakova, V. Mujica, and M. Scheffler,
"Theory of the scanning tunneling microscope", phys. stat. sol. (a) 131, 107-108 (1992). - J. Hebenstreit and M. Scheffler,
"Self-consistent pseudopotential calculations for sodium adsorption on GaAs(110)", Phys. Rev. B 46, 10134-10145 (1992).
Reprint download: pdf - M. Heinemann and M. Scheffler,
"Formation energies and abundances of intrinsic point defects at the GaAs/AlAs(100) interface", Appl. Surf. Sci. 56-58, 628-631 (1992).
Reprint download: pdf - M. Methfessel, D. Hennig, and M. Scheffler,
"Trends of the surface relaxations, surface energies, and work functions of the 4d transition metals", Phys. Rev. B 46, 4816-4829 (1992).
Reprint download: pdf - M. Methfessel, D. Hennig, and M. Scheffler,
"Calculated surface energies of the 4d transition metals: A study of bond-cutting models", Appl. Phys. A 55, 442-448 (1992). - J. Neugebauer and M. Scheffler,
"Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)", Phys. Rev. B 46, 16067-16080 (1992).
Reprint download: pdf - A. Ourmazd, M. Scheffler, M. Heinemann, and J.-L. Rouviere,
"Microscopic properties of thin films: Learning about point defects", MRS Bulletin 17, 24-31 (1992). - C. Stampfl, M. Scheffler, H. Over, J. Burchhardt, M. Nielsen, D. Adams, and W. Moritz,
"Identification of stable and metastable adsorption sites for K adsorbed on Al(111)", Phys. Rev. Lett. 69, 1532-1535 (1992).
Reprint download: pdf - G. Wachutka, A. Fleszar, F. Máca, and M. Scheffler,
"Self-consistent Green-function method for the calculation of electronic properties of localized defects at surfaces and in the bulk", J. Phys. C 4, 2831-2844 (1992).
1991
Articles
- J.L.A. Alves, J. Hebenstreit, and M. Scheffler,
"Calculated atomic structures and electronic properties of GaP, InP, GaAs and InAs(110) surfaces", Phys Rev. B 44, 6188-6198 (1991).
Reprint download: pdf - X. Gonze, R. Stumpf, and M. Scheffler,
"Analysis of fully separable potentials", Phys. Rev. B 44, 8503-8513 (1991).
Reprint download: pdf - J. Hebenstreit, M. Heinemann, and M. Scheffler,
"Atomic and electronic structures of GaAs(110) and their alkali-adsorption-induced changes", Phys. Rev. Lett. 67, 1031-1034 (1991).
Reprint download: pdf - M. Methfessel, D. Hennig, S. Weber, and M. Scheffler,
"Ab-initio calculation of the effect of d-band occupation on the relaxation of transition metal surfaces", Proc. 75th WE-Heraeus-Seminar and 21st Annual Internat. Symposium on Electronic Structure of Solids, Eds. P. Ziesche and H. Eschrig, Akademie Verlag, Berlin 1991, 174-176. - M. Methfessel and M. Scheffler,
"Full-potential LMTO calculations for atomic relaxations at semiconductor-semiconductor interfaces", Physica B 172, 175-183 (1991). - H. Overhof, M. Scheffler, and C. M. Weinert,
"Formation energies, electronic structure, and hyperfine fields of chalcogen point defects and defect pairs in silicon", Phys. Rev. B 43, 12494-12506 (1991).
Reprint download: pdf - M. Scheffler, Ch. Droste, A. Fleszar, F. Máca, G. Wachutka, and G. Barzel,
"A self-consistent surface-Green-function (SSGF) method", Physica B 172, 143-153 (1991).
Reprint download: pdf - A. Schmalz, S. Aminpirooz, L. Becker, J. Haase, J. Neugebauer, M. Scheffler, D.R. Batchelor, D.L. Adams, and E. Bogh,
"Unusual chemisorption geometry of Na on Al(111)", Phys. Rev. Lett. 67, 2163-2166 (1991).
Reprint download: pdf
1990
Articles
- F. Beeler, O.K. Andersen, and M. Scheffler, M.,
"Electronic and Magnetic Structure of 3d-Transition-Metal Point Defects in Silicon Calculated from First Principles", Phys. Rev. B 41, 1603-1624 (1990).
Reprint download: pdf - S. Biernacki and M. Scheffler.
"First-principles calculations of thermodynamic potentials of perfect-crystal semiconductors and for defects in semiconductors". In: Proc. 4th Brazilian School of Semiconductor Physics. (Eds.) A.S. Chaves, A.G. de Oliveira, and C.E.T. Gonzalves da Silva. World Scientific, Singapore 1990, 188-198. - M.J. Caldas, J. Dabrowski, A. Fazzio, and M. Scheffler,
"Anion-Antisite-like Defects in III-V Compounds", In: Proc. Int. Conf. on the Physics of Semiconductors, ICPS-20, Thessaloniki, Greece, August 1990, Eds. E.M. Anastassakis and J.D. Joannopoulos, World Scientific, Singapore 1990, 469-472. - M.J. Caldas, J. Dabrowski, A. Fazzio, and M. Scheffler,
"Anion-Antisite-like Defects in III-V Compounds", Phys. Rev. Lett. 65, 2046-2049 (1990).
Reprint download: pdf - M.J. Caldas, A. Fazzio, J. Dabrowski, and M. Scheffler,
"Anion-Antisite Defects in GaAs: As and Sb", In: Internat. Journal of Quantum Chemistry: Quantum Chemistry Symposium 24, 563-567 (1990). - J. Dabrowski, M. Scheffler, and R. Strehlow,
"Silicon Donor in Gallium Arsenide and its Relation to DX Centers", In: Proc. Int. Conf. on the Physics of Semiconductors, ICPS-20, Thessaloniki, Greece, August 1990, Eds. E.M. Anastassakis and J.D. Joannopoulos, World Scientific, Singapore 1990, 489-492. - G. Doyen, E. Koetter, J.P. Vigneron, and M. Scheffler,
"Theory of Scanning Tunneling Microscopy", Appl. Phys. A 51, 281-288 (1990). - X. Gonze, P. Käckell, and M. Scheffler,
"Ghost States for Separable, Norm-Conserving, Ab-Initio Pseudopotentials", Phys. Rev. B 41, 12264-12267 (1990).
Reprint download: pdf - J. Hebenstreit, M. Heinemann, and M.Scheffler,
"Calculated Surface Geometries, Photothresholds, and Schottky-Barrier Heights for Alkalis Adsorbed on GaAs(110)", In: Proc. Int. Conf. on the Physics of Semiconductors, ICPS-20, Thessaloniki, Greece, August 1990, Eds. E.M. Anastassakis and J.D. Joannopoulos, World Scientific, Singapore 1990, 215-218. - J. Hebenstreit, M. Heinemann, and M. Scheffler,
"Calculated Surface Geometries and Electronic Structures for Clean and Sodium Covered GaAs(110) Surfaces", In: Extended Abstract 21, Electronic, Optical and Device Properties of Layered Structures, Eds. J.R. Hayes, M.S. Hybertsen, and E.R. Weber, Materials Research Society, Pittsburgh 1990, 71-75. - F. Máca, M. Said, K. Kambe, and M. Scheffler,
"Electronic Structure and Angular Resolved Photoemission Calculations for fcc and bcc Silver Surfaces", Vacuum 41, 538-542 (1990). - M. Methfessel, B.K. Agrawal, and M. Scheffler,
"The Influence of Structural Relaxation on the Valence-Band Offset at Semiconductor-Semiconductor Interfaces", In: Proc. Int. Conf. on the Physics of Semiconductors, ICPS-20, Thessaloniki, Greece, August 1990, Eds. E.M. Anastassakis and J.D. Joannopoulos, World Scientific, Singapore 1990, 989-992. - J.P. Vigneron, M. Scheffler, Th. Laloyaux, I. Derycke, and A.A. Lucas,
"Spatial Electron Current Distribution in a Scanning Tunneling Microscope", Vacuum 41, 745-746 (1990).
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