Exchange Study of Atomic Krypton and Tetrahedral Semiconductors

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Abstract
Self-consistent orthogonalized-plane-wave (SCOPW) eigenvalues and binding energies (in the Liberman approximation) using Slater's, Kohn and Sham's, and Liberman's exchange approximations are compared with each other and with experiment for ZnS, ZnSe, GaAs, Ge, Si, and CdS. Over-all comparisons are made with relativistic Hartree-Fock (RHF) results on krypton. Calculations adding Carr and Maradudin's static correlation potential to both RHF and SCOPW programs are reported. It is found that while Liberman's exchange simulates RHF most closely in atomic calculations, the eigenvalues resulting from Slater's exchange agree most closely with experiment in our SCOPW calculations.