Publications of Matthias Scheffler

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)

Santra, B.; Michaelides, A.; Scheffler, M.: 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.; Reuter, K.; Scheffler, M.: 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.; Rinke, P.; Scheffler, M.: Ultrathin oxides: Bulk-oxide-like model surfaces or unique films? Physical Review Letters 99 (8), 086101 (2007)

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

Santoprete, R.; Kratzer, P.; Scheffler, M.; Capaz, R. B.; Koiller, B.: 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.; Kratzer, P.; Scheffler, M.: 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.; Scheffler, M.; Kratzer, P.; Knorr, A.: Theory of optical excitation and relaxation phenomena at semiconductor surfaces: linking density functional and density matrix theory. Applied Physics A 88, pp. 505 - 518 (2007)

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

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

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

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