Localized Defects in Semiconductors: The Divacancy in Silicon

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Abstract
The energies of localized states associated with the neutral divacancy in silicon are computed using a procedure in which wave functions and potentials are expanded in terms of Wannier functions for the perfect crystal. The divacancy is represented by a pseudopotential. The lowest eight bands and the thirteen nearest unit cells (including the central cell where the atoms are missing) are considered. Lattice relaxation is neglected. Matrix elements of the Green's function and of the defect potential on the Wannier-function basis are obtained by numerical integration, using a pseudopotential band calculation. Two localized states of different symmetry are found to be possible.