Publications of Matthias Scheffler

Kiejna, A., G. Kresse, 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).

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).

Ireta, J., 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).

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).

Qteish, A., 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).

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).

Fonin, M., 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).

Borg, M., 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).

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).

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).

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).

Qteish, A., 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).

Pentcheva, R., 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).

Ratsch, C., 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).

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).

Behler, J., 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).

Sun, Q., K. Reuter and M. Scheffler: Hydrogen adsorption at RuO₂(110): Density-functional calculations. Physical Review B 70, 235402–1-235402–12 (2004).

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

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).

Reuter, K., 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).