The local electronic structures around vacancies and vacancy-antisite complexes in the cubic phase were calculated by using linear muffin-tin orbital method and the super-cell approach. It was shown that the atoms which surrounded a Si vacancy relaxed outwards from the vacancy. In the case of the C vacancy, a distortion of the tetrahedral arrangement of atoms was the more reliable assumption. The calculations for the local electronic structure of vacancy-antisite complexes showed that the VSi + SiC complex was characterized by a repulsive interaction between the SiC antisite and the three C atoms which surrounded the vacancy. On the other hand, the stability of the VC + CSi complex was governed by the bonding of the atoms which surrounded the vacancy. In all cases, the appearance of a localized electron state in the middle of the energy gap was a characteristic feature of the vacancy-antisite complex.

Local Electronic Structure around Vacancies and Vacancy-Antisite Complexes in β-SiC G.Cubiotti, Y.Kucherenko, A.Yaresko, A.Perlov, V.Antonov: Journal of Physics - Condensed Matter, 2000, 12[14], 3369-81