Valence and conduction band edges charge densities in ZnS compound with zinc-blende structure

Abstract

The electronic valence and conduction charge densities at the Γ and X k-points are calculated as a function of position in the unit cell for ZnS in the zinc-blende structure using wave functions derived from empirical pseudopotential band-structure calculations. Detailed plots of the charge density along the [111] direction and in the (110) plane are presented and discussed for the total valence bands and the first and second conduction ones. © 2010 IOP Publishing Ltd.