A theoretical investigation was made of the structural and electronic properties of isolated Ni impurities in diamond. The atomic structures, symmetries, formation and transition energies, and hyperfine parameters of isolated interstitial and substitutional Ni were computed by using ab initio total-energy methods. On the basis of the results, a consistent microscopic model was proposed which explained several experimentally identified Ni-related active centers in diamond.

Isolated Nickel Impurities in Diamond - a Microscopic Model for the Electrically Active Centers. R.Larico, L.V.C.Assali, W.V.M.Machado, J.F.Justo: Applied Physics Letters, 2004, 84[5], 720-2