Electronic properties and hyperfine fields of nickel-related complexes in diamond

Abstract

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.

21 pages, 8 figures

References in corpus (5)

• Ab initio supercell calculations on nitrogen-vacancy center in diamond: its electronic structure and hyperfine tensors
• Origin of Superconductivity in Boron-doped Diamond
• Fabrication of single nickel-nitrogen defects in diamond by chemical vapor deposition
• Room temperature triggered single-photon source in the near infrared
• Cobalt-related impurity centers in diamond: electronic properties and hyperfine parameters

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