Boron-vacancy complex in SiC

First principle calculations have been carried out to investigate the posit ion of a boron atom in a divacancy of cubic silicon carbide. The perfect la ttice was modeled by a large molecular cluster. The total energy of the clu ster was calculated within the local density approximation of the density f unctional theory and the wave function was expanded by linear combination o f Gaussian type atomic orbitals. The results of the calculations on the bor on-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].