Publications of Matthias Scheffler

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)

Hu, Q.-M.; Reuter, K.; Scheffler, M.: Towards an exact treatment of exchange and correlation in materials: Application to the "CO adsorption puzzle" and other systems. Physical Review Letters 98 (17), 176103 (2007)

Behler, J.; Delley, B.; Reuter, K.; Scheffler, M.: Nonadiabatic potential-energy surfaces by constrained density-functional theory. Physical Review B 75 (11), 115409 (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)

Bonzel, H. P.; Yu, D.; Scheffler, M.: The three-dimensional equilibrium crystal shape of Pb: Recent results of theory and experiment. Applied Physics A 87 (3), pp. 391 - 397 (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)

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)

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)

Friák, M.; Schindlmayr, A.; Scheffler, M.: Ab initio study of half-metal to metal transition in strained magnetite. New Journal of Physics 9 (5), pp. 1 - 15 (2007)

Freysoldt, C.; Eggert, P.; Rinke, P.; Schindlmayr, A.; Godby, R. W.; Scheffler, M.: Dielectric anisotropy in the GW space-time method. Computer Physics Communications 176 (1), pp. 1 - 13 (2007)