Publications of Matthias Scheffler

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).

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).

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

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).

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).

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).

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).

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).

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

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

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

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

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

Rinke, P., M. Scheffler, A. Qteish, M. Winkelnkemper, D. Bimberg and J. Neugebauer: 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).

Yu, D., H.P. Bonzel and M. Scheffler: Orientation-dependent surface and step energies of Pb from first principles. Physical Review B 74 (11), 115408 (2006).

Yu, D., M. Scheffler and M. Persson: Quantum size effect in Pb(100) films: Role of symmetry and implications for film growth. Physical Review B 74 (11), 113401 (2006).

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

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

Yu, D., H.P. Bonzel and M. Scheffler: The stability of vicinal surfaces and the equilibrium crystal shape of Pb by first principles theory. New Journal of Physics 8 (5), 65 (2006).