Publications of Matthias Scheffler

Tkatchenko, A. and M. Scheffler: Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data. Physical Review Letters 102 (7), 073005 (2009).

Meskine, H., S. Matera, M. Scheffler, K. Reuter and H. Metiu: Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations. Surface Science 603 (10-12), 1724–1730 (2009).

Rinke, P., A. Janotti, M. Scheffler and C.G. Van de Walle: Defect formation energies without the band-gap problem: Combining density-functional theory and the GW approach for the silicon self-interstitial. Physical Review Letters 102 (2), 026402 (2009).

Piccinin, S., C. Stampfl and M. Scheffler: Ag-Cu alloy surfaces in an oxidizing environment: A first-principles study. Surface Science 603 (10-12), 1467–1475 (2009).

Richter, M., S. Butscher, N. Bücking, F. Milde, C. Weber, P. Kratzer, M. Scheffler and A. Knorr: Theory of ultrafast dynamics of electron-phonon interactions in two dimensional electron gases: Semiconductor quantum wells, surfaces and graphene. Advances in Solid State Physics 48, 281–292 (2009).

Li, B., A. Michaelides and M. Scheffler: How strong is the bond between water and salt? Surface Science 602 (23), L135–L138 (2008).

Santra, B., A. Michaelides, M. Fuchs, A. Tkatchenko, C. Filippi and M. Scheffler: On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions. Journal of Chemical Physics 129 (19), 194111–1-194111–14 (2008).

Gómez-Abal, R., X. Li, M. Scheffler and C. Ambrosch-Draxl: Influence of the core-valence interaction and of the pseudopotential approximation on the electron self-energy in semiconductors. Physical Review Letters 101 (10), 106404 (2008).

Hortamani, M., L. Sandratskii, P. Kratzer, I. Mertig and M. Scheffler: Exchange interactions and critical temperature of bulk and thin films of MnSi: A density functional theory study. Physical Review B 78 (10), 104402–1-104402–9 (2008).

Singh, A.K., A. Janotti, M. Scheffler and C.G. Van de Walle: Sources of electrical conductivity in SnO₂. Physical Review Letters 101 (5), 055502 (2008).

Freysoldt, C., P. Eggert, P. Rinke, A. Schindlmayr and M. Scheffler: Screening in two dimensions: GW calculations for surfaces and thin films using the repeated-slab approach. Physical Review B 77 (23), 235428 (2008).

Buecking, N., P. Kratzer, M. Scheffler and A. Knorr: Linking density functional and density-matrix theory: Picosecond electron relaxation at the Si(100) surface. Physical Review B 77 (23), 233305–1-233305–4 (2008).

Hammerschmidt, T., P. Kratzer and M. Scheffler: Analytic many-body potential for InAs/GaAs surfaces and nanostructures: Formation energy of InAs quantum dots. Physical Review B 77 (23), 235303–1-235303–16 (2008).

Rogal, J., K. Reuter and M. Scheffler: CO oxidation on Pd(100) at technologically relevant pressure conditions: First-principles kinetic Monte Carlo study. Physical Review B 77 (15), 155410–1-155410–12 (2008).

Behler, J., K. Reuter and M. Scheffler: Nonadiabatic effects in the dissociation of oxygen molecules at the Al(111) surface. Physical Review B 77 (11), 115421–1-115421–16 (2008).

Piccinin, S., C. Stampfl and M. Scheffler: First-principles investigation of Ag-Cu alloy surfaces in an oxidizing environment. Physical Review B 77 (7), 075426 (2008).

Rinke, P., M. Winkelnkemper, A. Qteish, D. Bimberg, J. Neugebauer and M. Scheffler: Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN. Physical Review B 77 (7), 075202 (2008).

Kitchin, J.R., K. Reuter and M. Scheffler: Alloy surface segregation in reactive environments: First-principles atomistic thermodynamics study of Ag₃Pd(111) in oxygen atmospheres. Physical Review B 77 (7), 075437–1-075437–12 (2008).

Rinke, P., A. Qteish, J. Neugebauer and M. Scheffler: Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy calculations. Physica Status Solidi B 245 (5), 929–945 (2008).

Pentcheva, R., W. Moritz, J. Rundgren, S. Frank, D. Schrupp and M. Scheffler: A combined DFT/LEED-approach for complex oxide surface structure determination: Fe₃O₄(0 0 1). Surface Science 602 (7), 1299–1305 (2008).