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Author Segall, M. D. ♦ Shah, R. ♦ Pickard, C. J. ♦ Payne, M. C.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword PHYSICS ♦ MATERIALS ♦ ELECTRONIC STRUCTURE ♦ CALCULATION METHODS ♦ SILICON CARBIDES ♦ CHEMICAL BONDS ♦ EFFECTIVE CHARGE ♦ VALENCE ♦ ELECTRON TRANSFER
Abstract {ital Ab} {ital 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. {copyright}{ital 1996 The American Physical Society.}
ISSN 01631829
Educational Use Research
Learning Resource Type Article
Publisher Date 1996-12-01
Publisher Place United States
Journal Physical Review, B: Condensed Matter
Volume Number 54
Issue Number 23


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