First-principles calculations of the mean inner Coulomb potential for sphalerite type II-VI semiconductors

摘要

The mean inner Coulomb potential (MIP) of ZnS, CdS, ZnSe, CdSe, ZnTe, and CdTe has been calculated for a (110) slab geometry by the full potential linearized augmented plane-wave (FLAPW) method using both the local density approximation (LDA) and a generalized gradient approximation (GGA) for the exchange and correlation part of the potential. Typical differences between values calculated within the LDA and the GGA are smaller than typical experimental error bars in literature. We use experimental and self-consistently calculated lattice parameters for the calculation of the MIP. Values calculated for ZnS are compared with experimental values.