Publications of Matthias Scheffler

Lorenz, S., A. Groß and M. Scheffler: Representing high-dimensional potential-energy surfaces for reactions at surfaces by neural networks. Chemical Physics Letters 395 (4-6), 210–215 (2004).

Lundgren, E., J. Gustafson, A. Mikkelsen, J.N. Andersen, A. Stierle, H. Dosch, M. Todorova, J. Rogal, K. Reuter and M. Scheffler: Kinetic hindrance during the initial oxidation of Pd(100) at ambient pressures. Physical Review Letters 92, 046101–1-046101–4 (2004).

Penev, E., P. Kratzer and M. Scheffler: Atomic structure of the GaAs(001)-c(4 x 4) surface: first-principles evidence for diversity of heterodimer motifs. Physical Review Letters 93 (14), 146102–1-146102–4 (2004).

Penev, E., S. Stojkovic, P. Kratzer and M. Scheffler: Anisotropic diffusion of In adatoms on pseudomorphic In_xGa_1-xAs(001) films: First-principles total energy calculations. Physical Review B 69, 115335–1-115335–10 (2004).

Reuter, K., D. Frenkel and M. Scheffler: The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics. Physical Review Letters 93, 116105–1-116105–4 (2004).

Reuter, K. and M. Scheffler: Oxide formation at the surface of late 4d transition metals: insights from first-principles atomistic thermodynamics. Applied Physics A 78, 793–798 (2004).

Rogal, J., K. Reuter and M. Scheffler: Thermodynamic stability of PdO surfaces. Physical Review B 69 (7), 075421 (2004).

Sun, Q., K. Reuter and M. Scheffler: Hydrogen adsorption at RuO₂(110): Density-functional calculations. Physical Review B 70, 235402–1-235402–12 (2004).

Todorova, M., K. Reuter and M. Scheffler: Oxygen overlayers on Pd(111) studied by density functional theory. The Journal of Physical Chemistry B 108 (38), 14477–14483 (2004).

Wu, H., M. Hortamani, P. Kratzer and M. Scheffler: First-principles study of ferromagnetism in epitaxial Si-Mn thin films on Si(001). Physical Review Letters 92, 23 (2004).

Yu, D. and M. Scheffler: First-principles study of low-index surfaces of lead. Physical Review B 70, 155417–1-155417–8 (2004).

Da Silva, J.L.F., C. Stampfl and M. Scheffler: Adsorption of Xe atoms on metal surfaces: New insights from first-principles calculations. Physical Review Letters 90 (6), 066104 (2003).

Fichthorn, K.A., M.L. Merrick and M. Scheffler: Nanostructures at surfaces from substrate-mediated interactions. Physical Review B 68, 041404(R)-1–041404(R)-4 (2003).

Ireta, J., J. Neugebauer, M. Scheffler, A. Rojo and M. Galván: Density functional theory study of the cooperativity of hydrogen bonds in finite and infinite α-helices. The Journal of Physical Chemistry B 107 (6), 1432–1437 (2003).

Kratzer, P., E. Penev and M. Scheffler: Understanding the growth mechanisms of GaAs and InGaAs thin films by employing first-principles calculations. Applied Surface Science 216 (1-4), 436–446 (2003).

Li, W.-X., C. Stampfl and M. Scheffler: Why is a noble metal catalytically active? The role of the O-Ag interaction in the function of silver as an oxidation catalyst. Physical Review Letters 90 (25), 256102 (2003).

Li, W., C. Stampfl and M. Scheffler: Subsurface oxygen and surface oxide formation at Ag(111): A density-functional theory investigation. Physical Review B 67 (4), 045408 (2003).

Li, W.-X., C. Stampfl and M. Scheffler: Insights into the function of silver as an oxidation catalyst by ab initio atomistic thermodynamics. Physical Review B 68 (16), 165412 (2003).

Neugebauer, J., T.K. Zywietz, M. Scheffler, J.E. Northrup, H. Chen and R.M. Feenstra: Adatom kinetics on and below the surface: The existence of a new diffusion channel. Physical Review Letters 90 (5), 056101–1-056101–4 (2003).

Pentcheva, R., K.A. Fichthorn, M. Scheffler, T. Bernhard, R. Pfandzelter and H. Winter: Non-Arrhenius behavior of the island density in metal heteroepitaxy: Co on Cu(001). Physical Review Letters 90 (7), 076101–1-076101–4 (2003).