3d semicore-states in ZnSe, GaAs and Ge

Ferdi Aryasetiawan(1,2) and O. Gunnarsson(2)
(1)Department of Theoretical Physics, University of Lund, Sweden (2)Max-Planck-Institut für Festkörperforschung, Stuttgart, Germany

We present the self-energy corrections for the semicore states in ZnSe, GaAs and Ge within the GW approximation. Good agreement with experiment is found. To study the error trend in the local density eigenvalues which increases from ZnSe to Ge, we have also performed Slater transition state calculations. This increasing error can be understood in terms of the change of the occupation numbers of the orbitals and the Coulomb energies. We derived a simple formula to describe this increasing error.

Physical Review B 54, 17564 (1996)

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