120 citations · 226 across the 4 of their papers we have counts for
4 papers
The effect of hydrostatic pressure and uniaxial strain on the electronic structure of PbSnTe
Matthias Geilhufe, Sanjeev K. Nayak, Stefan Thomas +5
The electronic structure of PbSnTe is studied by using the relativistic Korringa-Kohn-Rostoker Green function method in the framework of density functional theory. Fo…
On a Solution of the Self-Interaction Problem in Kohn-Sham Density Functional Theory
M. Däne, A. Gonis, D. M. Nicholson +1
We report on a methodology for the treatment of the Coulomb energy and potential in Kohn-Sham density functional theory that is free from self-interaction effects. Specifically, we…
Structural phase transitions and fundamental band gaps of Mg(x)Zn(1-x)O alloys from first principles
I. V. Maznichenko, A. Ernst, M. Bouhassoune +8
The structural phase transitions and the fundamental band gaps of Mg(x)Zn(1-x)O alloys are investigated by detailed first-principles calculations in the entire range of Mg concentr…
Self-interaction correction in multiple scattering theory
M. Lüders, A. Ernst, M. Däne +6
We propose a simplified version of self-interaction corrected local spin-density (SIC-LSD) approximation, based on multiple scattering theory, which implements self-interaction cor…