496 citations · 5k across the 44 of their papers we have counts for
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Stable and Metastable Structures of Cobalt on Cu(001): An ab initio Study
R. Pentcheva, M. Scheffler
We report results of density-functional theory calculations on the structural, magnetic, and electronic properties of (1x1)-structures of Co on Cu(001) for coverages up to two mono…
Equilibrium shapes and energies of coherent strained InP islands
Q. K. K. Liu, N. Moll, M. Scheffler +1
The equilibrium shapes and energies of coherent strained InP islands grown on GaP have been investigated with a hybrid approach that has been previously applied to InAs islands on…
Density-functional theory study of the catalytic oxidation of CO over transition metal surfaces
C. Stampfl, M. Scheffler
In recent years due to improvements in calculation methods and increased computer power, it has become possible to perform first-principles investigations for ``simple'' chemical r…
Exchange and Correlation Kernels at the Resonance Frequency -- Implications for Excitation Energies in Density-Functional Theory
X. Gonze, M. Scheffler
Specific matrix elements of exchange and correlation kernels in time-dependent density-functional theory are computed. The knowledge of these matrix elements not only constraints a…