Novel Materials Discovery at the FHI of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin
Publications
2004
Articles
K. Delaney, P. García-González, A. Rubio, P. Rinke, and R.W. Godby, "Comment on "Band-gap problem in semiconductors revisited: Effects of core states and many-body self-consistency". Phys. Rev. Lett. 93, 249701 (2004). Reprint download:pdf
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
C. Kolczewski, K. Hermann, "Ab initio DFT cluster studies of angle-resolved NEXAFS spectra for differently coordinated oxygen at the V2O5(0 1 0) surface". Surf. Sci. 552, 98-110 (2004). Reprint download:pdf
P. Kratzer, "Atomistic simulations of processes at surfaces". In: Predictive Simulation of Semiconductor Processing: Status and Challenges. Springer Series in Materials Science, Vol. 72. (Eds.) J. Dabrowski, E.R. Weber. Springer-Verlag Berlin Heidelberg 2004, 39-72. ISBN 3-540-20481-4.
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
L. Lymperakis, J. Neugebauer, M. Albrecht, T. Remmele, and H.P. Strunk, "Strain induced deep electronic states around threading dislocations in GaN". Phys. Rev. Lett. 93, 196401 (2004). Reprint download:pdf
J. Márquez, P. Kratzer, and K. Jacobi, "Structure and morphology of the As-rich and the stoichiometric GaAs(114) surface". J. Appl. Phys. 95, 7645-7654 (2004).
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).
R. Püttner, R., C. Kolczewski, M. Martins, A.S. Schlachter, G. Snell, M. Sant\'Anna, J. Viefhaus, K. Hermann, G. Kaindl, "The C 1s NEXAFS spectrum of benzene below threshold: Rydberg or valence character of the unoccupied σ-type orbitals". Chem. Phys. Lett. 393, 361-366 (2004). Reprint download:pdf
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
P. Rinke, K. Delaney, P. García-González, and R.W. Godby, "Image states in metal clusters" (5 pages). Phys. Rev. A 70, 063201 (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
A.R. Smith, R. Yang, H. Yang, W.R.L. Lambrecht, A. Dick, J. Neugebauer, "Aspects of spin-polarized scanning tunneling microscopy at the atomic scale: experiment, theory, and simulation". Surf. Sci. 561, 154-170 (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
R. Tokarz-Sobieraj, R. Grybos, M. Witko, and K. Hermann, "Oxygen sites at molybdena and vanadia surfaces: Energetics of the re-oxidation process". Collection of Czechoslovak Chemical Communications 69, 121-140 (2004). ISSN 0010-0765.
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
A. Badinski, "Electronic correlation calculations of small molecules with quantum Monte Carlo methods". TU Berlin 2004. Reprint download:pdf
J. Behler, "Dissociation of Oxygen Molecules on the Al(111) Surface". TU Berlin 2004. Reprint download:pdf
C. Friedrich, "Geometrische, elektronische und vibronische Eigenschaften der reinen und defektbehafteten V2O5(010)-Oberfläche und deren Wechselwirkung mit Adsorbaten: Theoretische Untersuchungen". FU Berlin 2004.
L. Mandreoli, "Density Based Kinetic Monte Carlo Methods". TU Berlin 2004.
M. Todorova, "Oxidation of Palladium Surfaces". TU Berlin 2004. Reprint download:pdf