First-principles calculations were used to investigate the position of a B atom in a divacancy of the cubic phase. 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 resolved the observed contradiction of magnetic resonance and photoluminescence data, concerning the deep B center, and established that the BSi + VC configuration was its source.

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