Population analysis of plane-wave electronic structure calculations of bulk materials

作者：Matthew Segall, Rajiv Shah, Chris J. Pickard, Mike C. Payne · 发表于：Physical review. B, Condensed matter · 年份：1996 · DOI：10.1103/physrevb.54.16317 · 被引用次数：1283 · 研究领域：Advanced Chemical Physics Studies、Surface and Thin Film Phenomena、Crystal Structures and Properties

Ab initio plane-wave electronic structure calculations are widely used in the study of bulk materials. A technique for the projection of plane-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 population with covalency of bonding and bond strength, and effective valence charge with ionicity of bonding. Thus, we show that the techniques described in this paper may be usefully applied in the field of solid state physics. \textcopyright{}1996 The American Physical Society.