Theoretical study of hyperfine interactions and optically detected magnetic resonance spectra by simulation of the C291[NV]-H172 diamond cluster hosting nitrogen-vacancy center

Abstract

Single nitrogen-vacancy (NV) centers in diamond coupled to neighboring nuclear spins are promising candidates for room-temperature applications in quantum information processing, quantum sensing and metrology. Here we report on a systematic density functional theory simulation of hyperfine coupling of the electronic spin of the NV center to individual ^13 C nuclear spins arbitrarily disposed in the H-terminated C _291 [NV] ^- H _172 cluster hosting the NV center. For the ‘families’ of equivalent positions of the ^13 C atom in diamond lattices around the NV center we calculated hyperfine characteristics. For the first time the data are given for a system where the ^13 C atom is located on the NV center symmetry axis. Electron paramagnetic resonance transitions in the coupled electron–nuclear spin system ^14 NV- ^13 C are analyzed as a function of the external magnetic field. Previously reported experimental data from Dréau et al (2012 Phys. Rev. B http://dx.doi.org/10.1103/PhysRevB.85.134107 85 http://dx.doi.org/10.1103/PhysRevB.85.134107 ) are described using simulated hyperfine coupling parameters.

Keywords

• diamond
• colour centres
• hyperfine interactions
• 81.05.ug
• 71.55.-i
• 31.30.Gs