The atomic and electronic structures of various charge states (2+, +, 0, –, 2–) of monovacancies V and divacancies V2 in crystalline Si were deduced from first principles. The calculations were performed in real space on bulk-terminated spherical and prolate clusters that were passivated by H atoms at the boundaries. Defect-induced Jahn-Teller distortions, Jahn-Teller and relaxation energies, vacancy wave function characters, and hyperfine parameters were calculated and were compared with available experimental data. The effect of the lattice constant at which the calculations were performed was found to be appreciable.

Ab Initio Investigation of Point Defects in Bulk Si and Ge using a Cluster Method. S.Öğüt, J.R.Chelikowsky: Physical Review B, 2001, 64[24], 245206 (11pp)