Publications of Matthias Scheffler
All genres
Journal Article (600)
Journal Article
A. Michaelides, K. Reuter and M. Scheffler: When seeing is not believing: Oxygen on Ag(111), a simple adsorption system? The Journal of Vacuum Science and Technology A 23 (6), 1487–1497 (2005).
Journal Article
, , , , , M. Scheffler, and : Surface electronic structure of the Fe3O4(100): Evidence of a half-metal to metal transition. Physical Review B 72 (10), 104436 (2005).
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, C. Stampfl, , , , M. Scheffler and : Density of configurational states from first-principles calculations: The phase diagram of Al-Na surface alloys. ChemPhysChem 6 (9), 1923–1928 (2005).
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J.L.F. Da Silva, C. Stampfl and M. Scheffler: Xe adsorption on metal surfaces: First-principles investigations. Physical Review B 72 (7), 075424 (2005).
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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. New Journal of Physics 7, 126–1-126–35 (2005).
Journal Article
M. Todorova, K. Reuter and M. Scheffler: Density-functional theory study of the initial oxygen incorporation in Pd(111). Physical Review B 71 (19), 195403 (2005).
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, , M. Fuchs, M. Scheffler, and : Exact-exchange calculations of the electronic structure of AlN, GaN and InN. Computer Physics Communications 169 (1-3), 28–31 (2005).
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, , , , and M. Scheffler: Jahn-Teller stabilization of a "polar" metal oxide surface: Fe3O4(001). Physical Review Letters 94 (12), 126101 (2005).
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C. Ratsch, A. Fielicke, , 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. The Journal of Chemical Physics 122, 124302–1-124302–15 (2005).
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S.J. Hashemifar, P. Kratzer and M. Scheffler: Preserving the half-metallicity at the Heusler alloy Co2MnSi(001) surface: A density functional theory study. Physical Review Letters 94 (9), 096402 (2005).
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J. Behler, , S. Lorenz, K. Reuter and M. Scheffler: Dissociation of O2 at Al(111): The role of spin selection rules. Physical Review Letters 94 (3), 036104 (2005).
Journal Article
Q. Sun, K. Reuter and M. Scheffler: Hydrogen adsorption at RuO2(110): Density-functional calculations. Physical Review B 70, 235402–1-235402–12 (2004).
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D. Yu and M. Scheffler: First-principles study of low-index surfaces of lead. Physical Review B 70, 155417–1-155417–8 (2004).
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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. Physical Review Letters 93 (14), 146102–1-146102–4 (2004).
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K. Reuter, and M. Scheffler: The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics. Physical Review Letters 93, 116105–1-116105–4 (2004).
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M. Todorova, K. Reuter and M. Scheffler: Oxygen overlayers on Pd(111) studied by density functional theory. The Journal of Physical Chemistry B 108 (38), 14477–14483 (2004).
Journal Article
, , C. Ratsch, J. Behler, M. Scheffler, G.von Helden and G. Meijer: Structure Determination of Isolated Metal Clusters via Far-Infrared Spectroscopy. Physical Review Letters 93 (2), 023401 (2004).
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H. Wu, M. Hortamani, P. Kratzer and M. Scheffler: First-principles study of ferromagnetism in epitaxial Si-Mn thin films on Si(001). Physical Review Letters 92, 23 (2004).
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Journal Article
J. Ireta, J. Neugebauer and M. Scheffler: On the accuracy of DFT for describing hydrogen bonds: Dependence on the bond directionality. The Journal of Physical Chemistry A 108 (26), 5692–5698 (2004).