  We carried out a first principles investigation on the microscopic properties
of nickel-related defect centers in diamond. Several configurations, involving
substitutional and interstitial nickel impurities, have been considered either
in isolated configurations or forming complexes with other defects, such as
vacancies and boron and nitrogen dopants. The results, in terms of spin,
symmetry, and hyperfine fields, were compared with the available experimental
data on electrically active centers in synthetic diamond. Several microscopic
models, previously proposed to explain those data, have been confirmed by this
investigation, while some models could be discarded. We also provided new
insights on the microscopic structure of several of those centers.
