First-principles calculations were made of the total energy of group-IV donors, vacancies and cation self-interstitials in cubic II-VI compound semiconductors. The calculations were performed by using the linear muffin-tin orbital method in the atomic sphere approximation. Particular attention was paid to hyperfine and ligand hyperfine interactions. It was noted that the theoretical hyperfine interaction results, for paramagnetic point defect states which transformed according to the A1 irreducible representation, agreed fairly well with the results that were obtained experimentally by using electron paramagnetic resonance techniques. However, there were 2 notable exceptions. These were the Se vacancy in ZnSe and the Te vacancy in CdTe; for which there was an order of magnitude discrepancy. It was concluded that the identification of these defects was very dubious.

M.Illgner, H.Overhof: Physical Review B, 1996, 54[4], 2505-11