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Adsorption of Xe atoms on metal surfaces: New insights from first-principles calculations
Juarez L. F. Da Silva, Catherine Stampfl, Matthias Scheffler
The adsorption of rare gases on metal surfaces serve as the paradigm of weak adsorption where it is typically assumed that the adsorbate occupies maximally coordinated hollow sites…
First-principles, atomistic thermodynamics for oxidation catalysis
Karsten Reuter, Matthias Scheffler
Present knowledge of the function of materials is largely based on studies (experimental and theoretical) that are performed at low temperatures and ultra-low pressures. However, t…
Quasiparticle Calculations for Point Defects on Semiconductor Surfaces
Magnus Hedstrom, Arno Schindlmayr, Matthias Scheffler
We discuss the implementation of quasiparticle calculations for point defects on semiconductor surfaces and, as a specific example, present an ab initio study of the electronic str…
Stability of sub-surface oxygen at Rh(111)
M. Veronica Ganduglia-Pirovano, Karsten Reuter, Matthias Scheffler
Using density-functional theory (DFT) we investigate the incorporation of oxygen directly below the Rh(111) surface. We show that oxygen incorporation will only commence after near…
First-principles study of nucleation, growth, and interface structure of Fe/GaAs
Steven C. Erwin, Sung-Hoon Lee, Matthias Scheffler
We use density-functional theory to describe the initial stages of Fe film growth on GaAs(001), focusing on the interplay between chemistry and magnetism at the interface. Four fea…