POPULATION ANALYSIS OF PLANE-WAVE ELECTRONIC-STRUCTURE CALCULATIONS OF BULK MATERIALS

Ab initio plane-wave electronic structure calculations are widely used in the study of bulk materials. A technique for the projection of pla ne-wave states onto a localized basis set is used to calculate atomic charges and bond populations by means of Mulliken analysis. We analyze a number of simple bulk crystals and find correlations of overlap pop ulation with covalency of bonding and bond strength, and effective val ence charge with ionicity of bonding. Thus, we show that the technique s described in this paper may be usefully applied in the field of soli d state physics.