Pseudopotential plane-wave calculations for ZnS

Abstract

We calculate the structural and electronic properties of cubic ZnS using a pseudopotential plane-wave method and compare the results with an all-electron linearized-augmented-plane-wave calculation. The agreement between the two electronic structure methods is excellent, and the calculated structural properties are in good agreement with the experimental results. We find that in both calculations the fundamental band gap is underestimated and that the Zn d band is less bound than in experiment. Both effects are due to the use of the local-density approximation.