Publications of Matthias Scheffler
All genres
Journal Article (605)
261.
Journal Article
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. Physical Review B 73 (3), 035404 (2006).
, , 262.
Journal Article
Da Silva, J.L.F., C. Stampfl and M. Scheffler: Converged properties of clean metal surfaces by all-electron first-principles calculations. Surface science 600 (3), 703–715 (2006).
263.
Journal Article
Ireta, J., J. Neugebauer, M. Scheffler, and : Structural transitions in the polyalanine α-Helix under uniaxial strain. Journal of the American Chemical Society 127 (49), 17241–17244 (2005).
264.
Journal Article
Wu, H., P. Kratzer and M. Scheffler: First-principles study of thin magnetic transition-metal silicide films on Si(001). Physical Review B 72 (14), 144425 (2005).
265.
Journal Article
M. Fuchs, M. Scheffler, and : Role of semicore states in the electronic structure of group-III nitrides: An exact-exchange study. Physical Review B 72 (15), 155317 (2005).
, , 266.
Journal Article
Michaelides, A., 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).
267.
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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Journal Article
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).
, 269.
Journal Article
Da Silva, J.L.F., C. Stampfl and M. Scheffler: Xe adsorption on metal surfaces: First-principles investigations. Physical Review B 72 (7), 075424 (2005).
270.
Journal Article
Rinke, P., 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).
271.
Journal Article
Todorova, M., K. Reuter and M. Scheffler: Density-functional theory study of the initial oxygen incorporation in Pd(111). Physical Review B 71 (19), 195403 (2005).
272.
Journal Article
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).
, , 273.
Journal Article
M. Scheffler: Jahn-Teller stabilization of a "polar" metal oxide surface: Fe3O4(001). Physical Review Letters 94 (12), 126101 (2005).
, , , , and 274.
Journal Article
Ratsch, C., 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).
275.
Journal Article
Hashemifar, S.J., 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).
276.
Journal Article
Behler, J., , 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).
277.
Journal Article
Sun, Q., K. Reuter and M. Scheffler: Hydrogen adsorption at RuO2(110): Density-functional calculations. Physical Review B 70, 235402–1-235402–12 (2004).
278.
Journal Article
Yu, D. and M. Scheffler: First-principles study of low-index surfaces of lead. Physical Review B 70, 155417–1-155417–8 (2004).
279.
Journal Article
Penev, E., 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).
280.
Journal Article
Reuter, K., and M. Scheffler: The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics. Physical Review Letters 93, 116105–1-116105–4 (2004).