Cobalt in diamond:: An ab initio investigation

We carried out an ab initio investigation on the structural and electronic properties of cobalt impurities in diamond. The calculations provided the stable configurations, symmetries, spins, energetics and hyperfine parameters of cobalt in diamond in substitutional, interstitial, and divacancy sites. The results were compared to available experimental data on active centers in diamond. (C) 2006 Elsevier B.V. All rights reserved.