404 citations · 3.1k across the 28 of their papers we have counts for
7 papers · 1 filter
First-principles investigation of Ag-Cu alloy surfaces in an oxidizing environment
Simone Piccinin, Catherine Stampfl, Matthias Scheffler
In this paper we investigate by means of first-principles density functional theory calculations the (111) surface of the Ag-Cu alloy under varying conditions of pressure of the su…
On how good DFT exchange-correlation functionals are for H bonds in small water clusters: Benchmarks approaching the complete basis set limit
Biswajit Santra, Angelos Michaelides, Matthias Scheffler
The ability of several density-functional theory (DFT) exchange-correlation functionals to describe hydrogen bonds in small water clusters (dimer to pentamer) in their global minim…
Ultrathin oxides: bulk-oxide-like model surfaces or unique films?
Christoph Freysoldt, Patrick Rinke, Matthias Scheffler
To better understand the electronic and chemical properties of wide-gap oxide surfaces at the atomic scale, experimental work has focused on epitaxial films on metal substrates. Re…
Towards an exact treatment of exchange and correlation in materials: Application to the "CO adsorption puzzle" and other systems
Qing-Miao Hu, Karsten Reuter, Matthias Scheffler
It is shown that the errors of present-day exchange-correlation (xc) functionals are rather short ranged. For extended systems the correction can therefore be evaluated by analyzin…
Non-adiabatic Effects in the Dissociation of Oxygen Molecules at the Al(111) Surface
Jorg Behler, Karten Reuter, Matthias Scheffler
The measured low initial sticking probability of oxygen molecules at the Al(111) surface that had puzzled the field for many years was recently explained in a non-adiabatic picture…
Density-functional theory study of half-metallic heterostructures: interstitial Mn in Si
Hua Wu, Peter Kratzer, Matthias Scheffler
Using density-functional theory within the generalized gradient approximation, we show that Si-based heterostructures with 1/4 layer -doping of {\em interstitial} Mn (Mn$_{\math…