FHI
The NOMAD Laboratory

Novel Materials Discovery at the FHI Molecular Physics Department
of the Max Planck Society

Publications

Publications of the NOMAD Laboratory

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2007

Articles

  1. N. Bücking,
    "Optical excitation and electron relaxation dynamics at semiconductor surfaces - A combined approach of density functional and density matrix theory applied to the silicon (001) surface". TU Berlin 2007.
    Reprint download: pdf
  2. 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
  3. J. Behler, S. Lorenz, and K. Reuter,
    "Representing molecule-surface interactions with symmetry-adapted neural networks" (11 pages). J. Chem. Phys. 127, 014705 (2007)
    Reprint download: pdf
  4. 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
  5. S. Botti, A. Schindlmayr, R. Del Sole, and L. Reining,
    "Time-dependent density-functional theory for extended systems". Rep. Prog. Phys. 70, 357–407 (2007).
    Reprint download: pdf
  6. 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
  7. L. Cano-Cortés, L., A. Dolfen, J. Merino, J. Behler, B. Delley, K. Reuter, and E. Koch,
    "Spectral broadening due to the long-range Coulomb interactions in the molecular metal TTF-TCNQ". Eur. Phys. J. B 56, 173-176 (2007).
    Reprint download: pdf
  8. J.M. Carlsson,
    "Graphene: Buckle or break". nature materials 6, 801-802 (2007).
    Reprint download: pdf
  9. M. Cavalleri, K. Hermann, S. Guimond, Y. Romanyshyn, H. Kuhlenbeck, H.-J. Freund,
    "X-ray spectroscopic fingerprints of reactive oxygen sites at the MoO3(0 1 0) surface". Catalysis Today 124, 21-27 (2007).
    Reprint download: pdf
  10. A. Fielicke, C. Ratsch, G. von Helden, and G. Meijer,
    "The far-infrared spectra of neutral and cationic niobium clusters: Nb50/+ to Nb90/+ "(8 pages). J. Chem. Phys. 127, 234306 (2007).
    Reprint download: pdf
  11. 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
  12. 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
  13. 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
  14. C. Freysoldt, C.,
    "Ultrathin insulator films from first principles: a ground and excited-state perspective". FU Berlin 2007.
    Reprint download: pdf
  15. A.F. Goncharov, J.C. Crowhurst, J.K. Dewhurst, S. Sharma, C. Sanloup, E. Gregoryanz, N. Guignot, and M. Mezouar,
    "Thermal equation of state of cubic boron nitride: Implications for a high-temperature pressure scale" (6 pages). Phys. Rev. B 75, 224114 (2007).
    Reprint download: pdf
  16. 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
  17. N. Helbig, N.N. Lathiotakis, M. Albrecht, and E.K.U. Gross,
    "Discontinuity of the chemical potential in reduced-density-matrix-functional theory "(6 pages). Europhys. Lett. 77, 67003 (2007).
    Reprint download: pdf
  18. 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
  19. X.L. Hu and A. Michaelides,
    "Ice formation on kaolinite: Lattice match or amphoterism?" Surf. Sci. 601, 5378-5381 (2007).
    Reprint download: pdf
  20. 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
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  21. T. Jacob,
    "Potential-induced lifting of the Au(1 0 0)-surface reconstruction studied with DFT". Electrochimica Acta 52, 2229-2235 (2007).
    Reprint download: pdf
  22. T. Jacob,
    "Theoretical investigations on the potential-induced formation of Pt-oxide surfaces". Journal of Electroanalytical Chemistry 607, 158-166 (2007).
    Reprint download: pdf
  23. T. Jacob, M. Blanco, and W.A. Goddard III,
    "Linking molecular switches to platinum electrodes studied with DFT". J. Phys. Chem. C 111, 2749-2758 (2007).
    Reprint download: pdf
  24. P. Kaghazchi and T. Jacob,
    "First-principles studies on clean and oxygen-adsorbed Ir(110) surfaces" (8 pages). Phys. Rev. B 76, 245425 (2007).
    Reprint download: pdf

  25. 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

  26. C. Kolczewski, K. Hermann, S. Guimond, H. Kuhlenbeck, and H.-J. Freund,
    "Identification of the vanadyl terminated V2O3(0 0 0 1) surface by NEXAFS spectroscopy: A combined theoretical and experimental study". Surf. Sci. 601, 5394-5402 (2007).
    Reprint download: pdf
  27. P. Kostelník, N. Seriani, G. Kresse, A. Mikkelsen, E. Lundgren, V. Blum, T. Sikola, P. Varga, and M. Schmid,
    "The Pd(1 0 0)-(√5 x √5)R27°-O surface oxide: A LEED, DFT and STM study". Surf. Sci. 601, 1574-1581 (2007).
    Reprint download: pdf
  28. 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
  29. 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
  30. R. Kunert, R., E. Schöll, T. Hammerschmidt, and P. Kratzer,
    "Strain field calculations of quantum dots - a comparison study of two methods". In: Physics of Semiconductors: 28th Int. Conf. on the Physics of Semiconductors (ICPS-28). (Eds.) W. Jantsch, F. Schäffler. AIP Conf. Proc. 893, Springer Berlin 2007, 73-74. ISBN 978-0-7354-0397-0.
    Reprint download: pdf
  31. N.N. Lathiotakis, N. Helbig, and E.K.U. Gross,
    "Performance of one-body reduced density-matrix functionals for the homogeneous electron gas" (8 pages). Phys. Rev. B 75, 195120 (2007).
    Reprint download: pdf
  32. M. Lawrenz, P. Kratzer, C.H. Schwalb, M. Dürr, and U. Höfer,
    "Diffusion pathways of hydrogen across the steps of a vicinal Si(001) surface" (6 pages). Phys. Rev. B 75, 125424 (2007).
    Reprint download: pdf
  33. 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
  34. A. Michaelides,
    "Simulating ice nucleation, one molecule at a time, with the ‘DFT microscope’". Faraday Discuss. 136, 287-297 (2007).
    Reprint download: pdf
  35. A. Michaelides and K. Morgenstern,
    "Ice nanoclusters at hydrophobic metal surfaces". Nature Mat. 6, 597-601 (2007).
    Reprint download: pdf
  36. A.J. Morris, M. Stankovski, K.T. Delaney, P. Rinke, P. García-González, and R.W. Godby,
    "Vertex corrections in localized and extended systems" (9 pages). Phys. Rev. B 76, 155106 (2007).
    Reprint download: pdf
  37. W. Nelson, P. Bokes, P. Rinke, and R. W. Godby,
    "Self-interaction in Green\'s-function theory of the hydrogen atom" (4 pages). Phys. Rev. A 75, 032505 (2007).
    Reprint download: pdf
  38. S. Piskunov, E. Spohr, T. Jacob, E.A. Kotomin, and D.E. Ellis,
    "Electronic and magnetic structure of La0.875Sr0.125MnO3 calculated by means of hybrid density-functional theory "(4 pages). Phys. Rev. B 76, 012410 (2007).
    Reprint download: pdf
  39. S. Pittalis, S. Kurth, S. Sharma, and E.K.U. Gross,
    "Orbital currents in the Colle-Salvetti correlation energy functional and the degeneracy problem" (4 pages). J. Chem. Phys. 127, 124103 (2007).
    Reprint download: pdf
  40. 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
  41. M. Rieger,
    "First-principles kinetic Monte Carlo simulations for temperature-programmed desorption spectroscopy". RWTH Aachen, 2007.
  42. 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
  43. J. Rogal and K. Reuter,
    "Ab initio atomistic thermodynamics for surfaces: A primer". In: Experiment, Modeling and Simulation of Gas-Surface Interactions for Reactive Flows in Hypersonic Flights. Educational Notes RTO-EN-AVT-142, Neuilly-sur-Seine (2007), p. 2-1—2-18. ISBN 978-92-837-0057-9.
    Reprint download: pdf
  44. 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
  45. 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
  46. 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
  47. 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
  48. 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
  49. 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
  50. P.M. Schmidt, R. Püttner, C. Kolczewski, K. Hermann, K. Horn, T.U. Kampen,
    "On or off? Identifying isomerisation in molecular switches". In: BESSY Highlights 2006. (Eds.) H. Henneken, M. Sauerborn. Berliner Elektronenspeichering-Gesellschaft für Synchrotronstrahlung m.b.H.-BESSY, Berlin 2007, 18-19. ISSN 1611-6127.
    Reprint download: pdf
  51. S. Shallcross, L. Nordström, and S. Sharma,
    "Magnetic phase diagrams from non-collinear canonical band theory " (7 pages). Phys. Rev. B 76, 054444 (2007).
    Reprint download: pdf
  52. S. Sharma, J.K. Dewhurst, C. Ambrosch-Draxl, S. Kurth, N. Helbig, S. Pittalis, S. Shallcross, L. Nordström, and E.K.U. Gross,
    "First-principles approach to noncollinear magnetism: Towards spin dynamics". Phys. Rev. Lett. 98, 196405 (2007).
    Reprint download: pdf
  53. S. Sharma, S. Pittalis, S. Kurth, S. Shallcross, J.K. Dewhurst, and E.K.U. Gross,
    "Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory" (4 pages). Phys. Rev. B 76, 100401(R) (2007).
    Reprint download: pdf
  54. F.C. Simeone, D.M. Kolb, S. Venkatachalam, and T. Jacob,
    "The Au(111)/electrolyte interface: A tunnel-spectroscopic and DFT investigation". Angew. Chem. Int. Ed. 46, 8903–8906 (2007); Angew. Chem. 119, 9061–9064 (2007).
    Reprint download: pdf and
    Reprint download: pdf
  55. 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
  56. S. Venkatachalam and T. Jacob,
    "DFT Studies on the nature of coadsorbates on SO42-/Au(111)". Z. Phys. Chem. 221, 1393-1406 (2007).
    Reprint download: pdf
  57. W. Vogel, P. Kaghazchi, T. Jacob, and N. Alonso-Vante,
    "Genesis of RuxSey nanoparticles by pyrolysis of Ru4Se2(CO)11: A combined X-ray in situ and DFT study". J. Phys. Chem. C 111, 3908-3913 (2007).
    Reprint download: pdf
  58. H. Wang, A.S.Y. Chan, W. Chen, P. Kaghazchi, T. Jacob, and T.E. Madey,
    "Facet stability in oxygen-induced nanofaceting of Re(1231)". ACS Nano 1, 449-455 (2007).
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  59. M. Winkelnkemper, M., R. Seguin, S. Rodt, A. Schliwa, L. Reißmann, A. Strittmatter, A. Hoffmann, and D. Bimberg,
    "Polarized emission lines from A- and B-type excitonic complexes in single InGaN/GaN quantum dots" (4 pages). J. Appl. Phys. 101, 113708 (2007).
    Reprint download: pdf
  60. 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).
    Reprint download: pdf
  61. Y. Zhang, V. Blum, and K. Reuter,
    "Accuracy of first-principles lateral interactions: Oxygen at Pd(100)" 14 pages. Phys. Rev. B 75, 235406 (2007).
    Reprint download: pdf

 

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