Publications of Matthias Scheffler

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).

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

Santra, B., A. Michaelides and M. Scheffler: On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit. The Journal of Chemical Physics 127 (18), 184104 (2007).

Hu, Q.-M., K. Reuter and M. Scheffler: Erratum: Towards an exact treatment of exchange and correlation in materials: Application to the ``CO adsorption puzzle'' and other systems [Phys. Rev. Lett. 98, 176103 (2007)]. Physical Review Letters 99 (16), 169903 (2007).

Freysoldt, C., P. Rinke and M. Scheffler: Ultrathin oxides: Bulk-oxide-like model surfaces or unique films? Physical Review Letters 99 (8), 086101 (2007).

Li, B., A. Michaelides and M. Scheffler: Density functional theory study of flat and stepped NaCl(001). Physical Review B 76 (7), 075401 (2007).