Theory of impurity and defect induced instabilities

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A brief review of the current status of our work on substitutional and interstitial impurities and native defects in GaAs and of the modelling process used in the calculations is given. The combined empirical tight-binding and ab initio pseudo-potential approach utilized in these studies allows for efficient testing of a large number of structural possibilities and the identification of the most relevant ones. Applications of the method and new results for EL2, DX, and self-interstitial defect centres in GaAs are discussed.