Cluster-extended Green's function for electronic structure of localized defects in solids

摘要: Calculations of the electronic structure localized defects in solids are often carried out with use Green's function perfect crystal. It is known that employed must be complete enough to represent adequately both perturbed and unperturbed solid. This paper describes a simple efficient scheme, based on two sets orbits, achieve this goal. A calculation silicon tetrahedral self-interstitial used demonstrate validity method test effect single approximation introduced.