Electronic charge densities for ZnS in the wurtzite and zincblende structures

Abstract

Using the Empirical Pseudopotential Method electronic charge densities are calculated as a function of position in the unit cell for ZnS in a zincblende and ideal wurtzite structure. A comparison of the charge densities reveals the presence of a net polarization in the ideal wurtzite structure. Two representative k points are found whose total charge density is in very good agreement with the charge density obtained by summing over many points in the irreducible part of the Brillouin zone.