Publications of Matthias Scheffler

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).

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).

Behler, J., B. Delley, K. Reuter and M. Scheffler: Nonadiabatic potential-energy surfaces by constrained density-functional theory. Physical Review B 75 (11), 115409 (2007).

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

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

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

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).

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).

Hu, Q.-M., K. Reuter and M. Scheffler: 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).

Knözinger, H. and M. Scheffler: Expedition zwischen Physik und Chemie: Chemie-Nobelpreis 2007 an Gerhard Ertl. Physik Journal 6 (12), 27–30 (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).

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).

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

Reuter, K. and M. Scheffler: 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., A. Qteish, J. Neugebauer and M. Scheffler: Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy calculations. Ψk Newsletter (79), 163–189 (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).

Rogal, J., K. Reuter and M. Scheffler: 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).