2.1k citations · 26.6k across the 185 of their papers we have counts for
5 papers · 1 filter
Metastable precursors during the oxidation of the Ru(0001) surface
Karsten Reuter, M. Veronica Ganduglia-Pirovano, Catherine Stampfl +1
Using density-functional theory, we predict that the oxidation of the Ru(0001) surface proceeds via the accumulation of sub-surface oxygen in two-dimensional islands between the fi…
Composition, structure and stability of RuO_2(110) as a function of oxygen pressure
Karsten Reuter, Matthias Scheffler
Using density-functional theory (DFT) we calculate the Gibbs free energy to determine the lowest-energy structure of a RuO_2(110) surface in thermodynamic equilibrium with an oxyge…
Effect of strain on surface diffusion in semiconductor heteroepitaxy
Evgeni Penev, Peter Kratzer, Matthias Scheffler
We present a first-principles analysis of the strain renormalization of the cation diffusivity on the GaAs(001) surface. For the example of In/GaAs(001)-c(4x4) it is shown that the…
Surface Core-Level Shifts at an oxygen-rich Ru Surface: O/Ru(0001) vs. RuO_2(110)
Karsten Reuter, Matthias Scheffler
We present density-functional theory calculations of Ru 3d and O 1s surface core-level shifts (SCLSs) at an oxygen-rich Ru(0001) surface, namely for the O(1x1)/Ru(0001) chemisorpti…
Exchange-correlation kernels for excited states in solids
Krzysztof Tatarczyk, Arno Schindlmayr, Matthias Scheffler
The performance of several common approximations for the exchange-correlation kernel within time-dependent density-functional theory is tested for elementary excitations in the hom…