Influence of the core-valence interaction and of the pseudopotential approximation on the electron self-energy in semiconductors.
State-of-the-art theory addresses single-electron excitations in condensed matter by linking density-functional theory (DFT) with many-body perturbation theory. In actual calculations it is common to employ the pseudopotential (PP) approach, where pseudo-wave-functions enter the calculation of the self-energy, and the core-valence interaction is treated at the DFT level. In this Letter we present accurate all-electron calculations of the self-energy and systematically compare the results to those of PP calculations. The analysis for a range of different materials reveals that both above mentioned approximations are indeed problematic.
Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195, Berlin, Germany.
Ricardo
R
Gómez-Abal
Xinzheng
X
Li
Matthias
M
Scheffler
Claudia
C
Ambrosch-Draxl