An ab initio investigation on nickel impurities in diamond

We carried out a theoretical investigation on the electronic and structural properties of substitutional and interstitial nickel impurities in diamond. The atomic structures, symmetries, acceptor and donor transition energies, and formation energies of isolated Ni in diamond were computed using a total energy all electron ab initio methodology. Compared to available experimental data on the electrically and optically active centers in synthetic diamond, our results provide a new interpretation for the microscopic structure of those active centers