AB-INITIO ELECTRONIC-STRUCTURE CALCULATIONS FOR II-VI SEMICONDUCTORS USING SELF-INTERACTION-CORRECTED PSEUDOPOTENTIALS

We report results of an efficient approach for performing self-consistent ab initio calculations of structural and electronic properties of II-VI semiconductors which overcomes to a large extent well-known shortcomings of the local-density approximation (LDA) for these d-band compounds. Dominant atomic self-interaction corrections are taken into account by employing appropriately constructed pseudopotentials in the framework of standard LDA calculations. Our results for ZnO, ZnS, CdS, and CdSe are in excellent agreement with a whole body of experimental data.