Lattice distortion near vacancies in diamond and silicon. Ii

Abstract

For pt.i, see ibid., vol.4, 1971, 143. The previous method, based on a dynamic relaxation procedure, coupled with a valence force potential function to represent the interaction between the atoms of the perfect crystal, has been applied to the isolated neutral vacancy in diamond and silicon for two alternative choices of rebonding forces for the vacancy electrons. In one case the electronic forces have been estimated from a detailed molecular orbital calculation, while in an alternative approach a generalized morse-type potential relationship has been used. The formation energy of the neutral vacancy has also been calculated. The volume changes associated with the diamond-type system containing a vacancy are also calculated.