3d semicore states in ZnSe, GaAs, and Ge.

Aryasetiawan F., Gunnarsson O.

Lund Univ Dept Theoret Phys Solvegatan 14a S-22362 Lund Sweden
Max Planck Inst Festkorperforsch D-70569 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 derive a simple formula to describe this increasing error.

Physical Review B, 54 17564-17567, 1996.

Max-Planck Institut für Festkörperforschung;
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