496 citations · 5k across the 44 of their papers we have counts for
6 papers · 1 filter
Ab initio calculation of the potential energy surface for the dissociation of H_2 on the sulfur covered Pd(100) surface
C. M. Wei, A. Gross, M. Scheffler
The presence of sulfur atoms on the Pd(100) surface is known to hinder the dissociative adsorption of hydrogen. Using density-functional theory and the full-potential linear augmen…
Oxygen adsorption on the Ru (10 bar 1 0) surface: Anomalous coverage dependence
S. Schwegmann, A. P. Seitsonen, V. De Renzi +7
Oxygen adsorption onto Ru (10 bar 1 0) results in the formation of two ordered overlayers, i.e. a c(2 times 4)-2O and a (2 times 1)pg-2O phase, which were analyzed by low-energy el…
Electronic and structural properties of vacancies on and below the GaP(110) surface
G. Schwarz, A. Kley, J. Neugebauer +1
We have performed total-energy density-functional calculations using first-principles pseudopotentials to determine the atomic and electronic structure of neutral surface and subsu…
Errors in Hellmann-Feynman Forces due to occupation number broadening, and how they can be corrected
F. Wagner, Th. Laloyaux, M. Scheffler
In ab initio calculations of electronic structures, total energies, and forces, it is convenient and often even necessary to employ a broadening of the occupation numbers. If done…
Study of Strain and Temperature Dependence of Metal Epitaxy
C. Ratsch, P. Ruggerone, M. Scheffler
Metallic films are important in catalysis, magneto-optic storage media, and interconnects in microelectronics, and it is crucial to predict and control their morphologies. The evol…
Island morphology and adatom self-diffusion on Pt(111)
Ghyslain Boisvert, Laurent J. Lewis, Matthias Scheffler
The results of a density-functional-theory study of the formation energies of (100)- and (111)-faceted steps on the Pt(111) surface, as well as of the barrier for diffusion of an a…