Artículos de revistas
Electronic properties and hyperfine fields of nickel-related complexes in diamond
Fecha
2009Registro en:
PHYSICAL REVIEW B, v.79, n.11, 2009
1098-0121
10.1103/PhysRevB.79.115202
Autor
LARICO, R.
JUSTO, J. F.
MACHADO, W. V. M.
ASSALI, L. V. C.
Institución
Resumen
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 insights into the microscopic structure of several of those centers.