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Population Analysis of Plane Wave Electronic Structure Calculations of Bulk Materials

M.D. Segall, R. Shah, C.J. Pickard, M.C. Payne

Cavendish Laboratory (TCM), University of Cambridge, Madingley Road, Cambridge CB3 0HE, U.K.

Mon Sep 2 13:20:53 BST 1996


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 localised basis set is used to calculate atomic charges and bond populations by means of Mulliken analysis. We analyse 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.

71.15.Ap, 71.15.Fv

Matthew Segall
Mon Sep 2 13:20:48 BST 1996