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

Journal Article · Sun Dec 01 00:00:00 EST 1996 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.54.16317· OSTI ID:404016

Segall, M D; Shah, R; Pickard, C J; Payne, M C ^[1]

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1. Cavendish Laboratory (TCM), University of Cambridge, Madingley Road, Cambridge CB3 0HE (United Kingdom)

{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.}

• OSTI ID: 404016
• Journal Information: Physical Review, B: Condensed Matter, Vol. 54, Issue 23; Other Information: PBD: Dec 1996
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
MATERIALS
ELECTRONIC STRUCTURE
CALCULATION METHODS
SILICON CARBIDES
CHEMICAL BONDS
EFFECTIVE CHARGE
VALENCE
ELECTRON TRANSFER