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We have developed a method for solving the Green's-function equations describing an isolated localized defect in an otherwise perfect crystal. It yields a charge density in sufficinet detail to allow recalculation of the potential and iteration to self-consistency. The method is applied to the ideal (unrelaxed) vacancy in silicon, in the ionic-pseudopotential, local-exchange-correlation approximation.
Baraff et al. (Mon,) studied this question.
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