Abstract
Diamond is an attractive material for scientists due to its excellent physical and electrical properties. It can be utilised in optical devices for ultraviolet light emission and in electronic devices for high power and high frequency applications. We present a first-principles density functional theory study of nickel impurities in diamond. The atomic structures, formation and transition energies, and hyperfine parameters of nickel interstitial, substitutional, and related defects were computed using ab initio total energy methods. Our calculations, based on local density functional theory, are in agreement with other interpretations, particularly regarding electron paramagnetic resonance, and transition energies of nickel in diamond.