51 citations · 61 across the 3 of their papers we have counts for
8 papers · 1 filter
First-principles study of thin magnetic transition-metal silicide films on Si(001)
Hua Wu, Peter Kratzer, Matthias Scheffler
In order to combine silicon technology with the functionality of magnetic systems, a number of ferromagnetic (FM) materials have been suggested for the fabrication of metal/semicon…
Hydrogen adsorption at RuO2(110)
Qiang Sun, Karsten Reuter, Matthias Scheffler
The structural, vibrational, energetic and electronic properties of hydrogen at the stoichiometric RuO2(110) termination are studied using density functional theory. The oxide surf…
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…
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…
Substrate-mediated interaction on Ag(111) surfaces from first principles
Kristen A. Fichthorn, Matthias Scheffler
When two or more atoms bind to a solid surface, the substrate can mediate an interaction between them. In this paper, we use density-functional theory to quantify the substrate-med…
Point defects on III-V semiconductor surfaces
G. Schwarz, J. Neugebauer, M. Scheffler
The basic properties of point defects (atomic geometry, the position of charge-transfer levels, and formation energies) on the (110) surface of GaAs, GaP, and InP have been calcula…