Publications of Matthias Scheffler

Reuter, K.; Scheffler, M.: Erratum: Composition, structure, and stability of RuO₂(110) as a function of oxygen pressure [Phys. Rev. B 65, 035406 (2001)]. Physical Review B 75 (4), 049901 (2007)

Rinke, P.; Qteish, A.; Neugebauer, J.; Scheffler, M.: Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy calculations. Ψk Newsletter (79), pp. 163 - 189 (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)

Rogal, J.; Reuter, K.; Scheffler, M.: First-principles statistical mechanics study of the stability of a subnanometer thin surface oxide in reactive environments: CO oxidation at Pd(100). Physical Review Letters 98 (4), 046101 (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)

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)

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)

Wu, H.; Kratzer, P.; Scheffler, M.: Density-functional theory study of half-metallic heterostructures: Interstitial Mn in Si. Physical Review Letters 98 (11), 117202 (2007)

Carlsson, J. M.; Scheffler, M.: Structural, electronic, and chemical properties of nanoporous carbon. Physical Review Letters 96 (4), 046806 (2006)

Chakrabarti, A.; Kratzer, P.; Scheffler, M.: Surface reconstructions and atomic ordering in In_xGa_1-xAs(001) films: A density-functional theory study. Physical Review B 74 (24), 245328 (2006)

Da Silva, J. L. F.; Stampfl, C.; Scheffler, M.: Converged properties of clean metal surfaces by all-electron first-principles calculations. Surface science 600 (3), pp. 703 - 715 (2006)

Hedström, M.; Schindlmayr, A.; Schwarz, G.; Scheffler, M.: Quasiparticle corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110). Physical Review Letters 97 (22), 226401 (2006)

Hortamani, M.; Wu, H.; Kratzer, P.; Scheffler, M.: Epitaxy of Mn on Si(001): Adsorption, surface diffusion, and magnetic properties studied by density-functional theory. Physical Review B 74 (20), 205305 (2006)

Kiejna, A.; Kresse, G.; Rogal, J.; De Sarkar, A.; Reuter, K.; Scheffler, M.: Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces. Physical Review B 73 (3), 035404 (2006)

Li, B.; Michaelides, A.; Scheffler, M.: "Textbook" adsorption at "nontextbook" adsorption sites: Halogen atoms on alkali halide surfaces. Physical Review Letters 97 (4), 046802 (2006)

Lorenz, S.; Scheffler, M.; Gross, A.: Descriptions of surface chemical reactions using a neural network representation of the potential-energy surface. Physical Review B 73 (11), 115431 (2006)

Nørskov, J. K.; Scheffler, M.; Toulhoat, H.: Density functional theory in surface science and heterogeneous catalysis. MRS Bulletin 31 (9), pp. 669 - 674 (2006)

Qteish, A.; Rinke, P.; Scheffler, M.; Neugebauer, J.: Exact-exchange-based quasiparticle energy calculations for the band gap, effective masses, and deformation potentials of ScN. Physical Review B 74 (24), 245208 (2006)

Reuter, K.; Scheffler, M.: First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Application to the CO oxidation at RuO₂(110). Physical Review B 73 (4), 045433 (2006)

Rinke, P.; Scheffler, M.; Qteish, A.; Winkelnkemper, M.; Bimberg, D.; Neugebauer, J.: Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory. Applied Physics Letters 89 (16), 161919 (2006)