Publications of Matthias Scheffler

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

Rinke, P.; Janotti, A.; Scheffler, M.; Van de Walle, C. G.: 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.; Stampfl, C.; Scheffler, M.: Ag-Cu alloy surfaces in an oxidizing environment: A first-principles study. Surface Science 603 (10-12), pp. 1467 - 1475 (2009)

Richter, M.; Butscher, S.; Bücking, N.; Milde, F.; Weber, C.; Kratzer, P.; Scheffler, M.; Knorr, A.: 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, pp. 281 - 292 (2009)

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

Santra, B.; Michaelides, A.; Fuchs, M.; Tkatchenko, A.; Filippi, C.; Scheffler, M.: 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), pp. 194111-1 - 194111-14 (2008)

Gómez-Abal, R.; Li, X.; Scheffler, M.; Ambrosch-Draxl, C.: 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.; Sandratskii, L.; Kratzer, P.; Mertig, I.; Scheffler, M.: Exchange interactions and critical temperature of bulk and thin films of MnSi: A density functional theory study. Physical Review B 78 (10), pp. 104402-1 - 104402-9 (2008)

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

Freysoldt, C.; Eggert, P.; Rinke, P.; Schindlmayr, A.; Scheffler, M.: 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.; Kratzer, P.; Scheffler, M.; Knorr, A.: Linking density functional and density-matrix theory: Picosecond electron relaxation at the Si(100) surface. Physical Review B 77 (23), pp. 233305-1 - 233305-4 (2008)

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

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

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

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

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

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

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

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

Hortamani, M.; Kratzer, P.; Scheffler, M.: Density-functional study of Mn monosilicide on the Si(111) surface: Film formation versus island nucleation. Physical Review B 76 (23), 235426 (2007)