** Next:** Introduction

# 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
**

### Abstract:

*
**
** 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