2009/03/05 by R. Larico, J. F. Justo, João F. Justo +3 · 1 citation
Chemistry · Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Atomic physics #Boron #Chemical physics #Chemistry #Condensed matter physics #Diamond #Diamond and Carbon-based Materials Research #Dopant #Doping #Electronic and Structural Properties of Oxides #High-pressure geophysics and materials #Hyperfine structure #Impurity #Interstitial defect #Materials science #Metallurgy #Molecular physics #Nickel #Optoelectronics #Physics #Spin (aerodynamics) #Symmetry (geometry) #Synthetic diamond #Thermodynamics #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.79.115202
published as Phys. Rev. B 79, 115202 (2009) · 21 pages, 8 figures
openalex publication_date 2009/03/05 · arxiv created 2012/08/15 · arxiv updated 2012/08/17 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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.