Publications of Matthias Scheffler

Santoprete, R., P. Kratzer, M. Scheffler, R.B. Capaz and B. Koiller: 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., A. Michaelides and M. Scheffler: 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., H. Meskine, K. Reuter, M. Scheffler and H. Metiu: Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions? The Journal of Chemical Physics 126 (20), 204711 (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).

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

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).

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

Kiejna, A., G. Kresse, J. Rogal, A. De Sarkar, K. Reuter and M. Scheffler: 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., A. Michaelides and M. Scheffler: "Textbook" adsorption at "nontextbook" adsorption sites: Halogen atoms on alkali halide surfaces. Physical Review Letters 97 (4), 046802 (2006).

Lorenz, S., M. Scheffler and A. Gross: 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., M. Scheffler and H. Toulhoat: Density functional theory in surface science and heterogeneous catalysis. MRS Bulletin 31 (9), 669–674 (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).

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

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

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).