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Published online by Cambridge University Press: 10 February 2011
In this paper we discuss our ab initio calculations of native point defect and impurity densities in HgCdTe. Our calculations have explained the experimental finding in general, and in particular have explained the in-active incorporation of the group VII elements under mercury-deficient conditions; have shown that the group I elements have a large fraction of interstitial incorporation, thereby explaining their fast diffusion; and have described a microscopic mechanism for the amphoteric behavior of the group V elements. We discuss the trends found among the compounds in terms of the underlying bond strengths to understand why the various elements behave the way they do.