Abstract
Diamond is an attractive material for scientists due to its excellent physical and electrical properties. It can be utilisedin 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 andtransition 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 functionaltheory, are in agreement with other interpretations, particularly regarding electron paramagnetic resonance, and transition energies of nickel in diamond.