The ab initio calculations of single nitrogen–vacancy defect center in diamond

Abstract

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