Band gap states of interstitial nickel-complexes in diamond

We carried an ab initio investigation on the microscopic structure of complexes in diamond involving interstitial nickel. The calculations were performed using an all electron total energy methodology, based on the full-potential approximation. We computed the configurational symmetry, spin, formation and transition energies, electronic structure, and hyperfine parameters of active centers commonly found in synthetic diamond. (c) 2005 Elsevier B.V. All rights reserved.