Publications of Matthias Scheffler

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).

Santoprete, R., P. Kratzer, M. Scheffler, R.B. Capaz and B. Koiller: Effect of post-growth annealing on the optical properties of InAs/GaAs quantum dots: A tight-binding study. Journal of Applied Physics 102 (2), 023711 (2007).

Hammerschmidt, T., P. Kratzer and M. Scheffler: Elastic response of cubic crystals to biaxial strain: Analytic results and comparison to density functional theory for InAs. Physical Review B 75 (23), 235328 (2007).

Bücking, N., M. Scheffler, P. Kratzer and A. Knorr: Theory of optical excitation and relaxation phenomena at semiconductor surfaces: linking density functional and density matrix theory. Applied Physics A 88, 505–518 (2007).

Temel, B., H. Meskine, K. Reuter, M. Scheffler and H. Metiu: Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions? The Journal of Chemical Physics 126 (20), 204711 (2007).

Rogal, J., K. Reuter and M. Scheffler: CO oxidation at Pd(100): A first-principles constrained thermodynamics study. Physical Review B 75 (20), 205433 (2007).

Krause, M.R., A.J. Stollenwerk, J. Reed, V.P. LaBella, M. Hortamani, P. Kratzer and M. Scheffler: Electronic structure changes of Si(001)-(2x1) from subsurface Mn observed by STM. Physical Review B 75 (20), 205326 (2007).

Kratzer, P., S.J. Hashemifar, H. Wu, M. Hortamani and M. Scheffler: Transition-metal silicides as materials for magnet-semiconductor heterostructures. Journal of Applied Physics 101 (8), 081725 (2007).