Detailed electronic structure calculations of the single nitrogen–vacancy (N–V) defect center in diamond were performed by using the relaxed 63-atom super-cell model as input. The diamond band structure was modified by the defect, and narrow sub-bands were introduced into the band gap. The defect-originated states exhibited spin-splitting; resulting in a small magnetic moment. The spatial distribution of spin was examined. The highest spin densities and hyperfine fields appeared in the close vicinity of the vacancy. The computational results were consistent with previously reported experimental data.

The ab initio Calculation of Single Nitrogen–Vacancy Defect Center in Diamond. M.Luszczek, R. Laskowski, P.Horodecki: Physica B, 2004, 348[1-4], 292-8