Calculations were made of the electronic properties and hyperfine interactions for the 5A2 excited state of VC0 and for the unrelaxed 4A2 ground state of VC-. Reasonable agreement with experimental electron paramagnetic resonance data was found for the hyperfine interactions of both defect states. The results demonstrated that the local spin density approximation yielded reliable magnetization densities, not only for the ground states but also for certain excited states of deep defects.

Ab initio Calculation of Hyperfine Interactions for the 5A2 Excited State of the Neutral Vacancy in Diamond. U.Gerstmann, M.Amkreutz, H.Overhof: Physical Review B, 1999, 60[12], R8446-8