Publications of Matthias Scheffler

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

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)

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)

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)

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)

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

Yu, D.; Scheffler, M.; Persson, M.: 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.; Scheffler, M.; Toulhoat, H.: Density functional theory in surface science and heterogeneous catalysis. MRS Bulletin 31 (9), pp. 669 - 674 (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)

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

Schnadt, J.; Michaelides, A.; Knudsen, J.; Vang, R. T.; Reuter, K.; Lægsgaard, E.; Scheffler, M.; Besenbacher, F.: Revisiting the structure of the p(4 x 4) surface oxide on Ag(111). Physical Review Letters 96 (14), 146101 (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)

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

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)

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)

Ireta, J.; Neugebauer, J.; Scheffler, M.; Rojo, A.; Galván, M.: Structural transitions in the polyalanine α-Helix under uniaxial strain. Journal of the American Chemical Society 127 (49), pp. 17241 - 17244 (2005)

Wu, H.; Kratzer, P.; Scheffler, M.: First-principles study of thin magnetic transition-metal silicide films on Si(001). Physical Review B 72 (14), 144425 (2005)

Qteish, A.; Al-Sharif, A. I.; Fuchs, M.; Scheffler, M.; Boeck, S.; Neugebauer, J.: Role of semicore states in the electronic structure of group-III nitrides: An exact-exchange study. Physical Review B 72 (15), 155317 (2005)