Nickel impurities in diamond: a FP-LAPW investigation

We carried a theoretical investigation on the electronic and structural properties of isolated substitutional and interstitial nickel impurities in diamond. The calculations were performed within the spin-polarized FP-LAPW (full-potential linearized augmented plane wave) total energy methodology, using the WIEN97 package. The atomic structures, symmetries, acceptor and donor transition energies, and formation energies of isolated Ni in diamond were computed. The results were compared to available experimental data on the electrically active centers in synthetic diamond.