Publications of Matthias Scheffler

Journal Article

J. Ireta, J. Neugebauer, M. Scheffler, A. Rojo and M. Galván: Structural transitions in the polyalanine α-Helix under uniaxial strain. Journal of the American Chemical Society 127 (49), 17241–17244 (2005).

MPG.PuRe

Journal Article

H. Wu, 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).

MPG.PuRe

Journal Article

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. Physical Review B 72 (15), 155317 (2005).

MPG.PuRe

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).

MPG.PuRe

Journal Article

M. Fonin, R. Pentcheva, Y.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. Physical Review B 72 (10), 104436 (2005).

MPG.PuRe

Journal Article

M. Borg, C. Stampfl, A. Mikkelsen, J. Gustafson, E. Lundgren, M. Scheffler and J.N. Andersen: Density of configurational states from first-principles calculations: The phase diagram of Al-Na surface alloys. ChemPhysChem 6 (9), 1923–1928 (2005).

MPG.PuRe

Journal Article

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).

MPG.PuRe

Journal Article

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).

MPG.PuRe

Full

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).

MPG.PuRe

Journal Article

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. Computer Physics Communications 169 (1-3), 28–31 (2005).

MPG.PuRe

Journal Article

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). Physical Review Letters 94 (12), 126101 (2005).

MPG.PuRe

Journal Article

C. Ratsch, 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. The Journal of Chemical Physics 122, 124302–1-124302–15 (2005).

MPG.PuRe

Journal Article

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).

MPG.PuRe

Journal Article

J. Behler, B. Delley, 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).

MPG.PuRe

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).

MPG.PuRe

Journal Article

D. Yu and M. Scheffler: First-principles study of low-index surfaces of lead. Physical Review B 70, 155417–1-155417–8 (2004).

MPG.PuRe

Journal Article

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).

MPG.PuRe

Journal Article

K. Reuter, D. Frenkel and M. Scheffler: The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics. Physical Review Letters 93, 116105–1-116105–4 (2004).

MPG.PuRe

Journal Article

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).

MPG.PuRe