Abstract
There is increasing acceptance that lattice defect calculations have reached a stage at which they can make a significant contribution to our understanding of ionic and semi-ionic materials. Their utility is essentially threefold: first, they provide a consistent theoretical framework for the analysis and interpretation of a wide variety of experiments; second, their current accuracy is a valuable check on data; and third, they can provide information that is often inaccessible to experiment. Their impact on our understanding of defect processes in ionic materials is clear from chapters (4) and (14). The present chapter is concerned with the theory of the calculations. We note that the techniques described are all based on static-descriptions of the crystal, in contrast to the dynamic simulations discussed by Jacucci in chapter (6). For calculations of defect energies, static techniques are, however, very satisfactory, and considerably more versatile than the dynamical methods.
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