Self-Consistent Green's-Function Calculation of the Ideal Si Vacancy

Abstract

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.