Boron-vacancy complex in SiC

First principle calculations have been carried out to investigate the position of a boron atom in a divacancy of cubic silicon carbide. The perfect lattice was modeled by a large molecular cluster. The total energy of the cluster was calculated within the local density approximation of the density functional theory and the wave function was expanded by linear combination of Gaussian type atomic orbitals. The results of the calculations on the boron-vacancy system resolve the contradiction between magnetic resonance and photoluminescence experiments regarding the deep boron center, establishing the B-Si + V-C configuration as its origin. [S0163-1829(99)13939-0].