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Conclusion

  Calculation of local atomic quantities from plane wave pseudopotential calculations gives useful information on the properties of bulk materials. In particular the technique offers information on the nature of the bonds formed in the system. We have shown that the overlap population and effective charge may be used as a measure of the covalency of the system. These results have been compared to those derived from electronegativities. The methods we have demonstrated have also been applied to systems of practical interest, in particular showing the redistribution of charge and bonds in the neighbourhood of a grain boundary in rutile. [19]



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