The equilibrium geometry and hyperfine interaction constants of nearest and next-nearest neighbor atoms were calculated for a negatively charged Si vacancy in the high-spin state in cubic SiC. The calculations were performed within the cluster approach in terms of density-functional theory. It was shown that the results of calculations made by using a 70-atom cluster were in good agreement with experimental data. Detailed consideration was given to spin polarization in the electron sub-system and to the applicability of a simple LCAO model that was commonly used for the interpretation of electron paramagnetic resonance data for semiconductors. The spin-density distribution for the defect under investigation was analyzed in terms of localized orbitals.

A Negatively Charged Silicon Vacancy in SiC - Spin Polarization Effects. T.T.Petrenko, T.L.Petrenko, V.Y.Bratus: Physics of the Solid State, 2002, 44[5], 831-6