First-principles calculations were performed in order to investigate the position of a B atom in a divacancy in cubic material. The perfect lattice was modelled as being a large molecular cluster. The total energy of the cluster was calculated within the local density approximation of density functional theory, and the wave-function was expanded as a linear combination of Gaussian-type atomic orbitals. The results of the calculations for the B-vacancy system explained the contradiction between magnetic resonance and photoluminescence experiments regarding the deep B center, and proved the BSi+VC configuration to be at its origin.

Boron-Vacancy Complex in SiC. A.Gali, P.Deák, R.P.Devaty, W.J.Choyke: Physical Review B, 1999, 60[15], 10620-3