Theoretical study of hyperfine interactions and optically detected magnetic resonance spectra by simulation of the C291 [NV]-H 172 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 13C nuclear spins arbitrarily disposed in the H-terminated C291 [NV]-H 172 cluster hosting the NV center. For the 'families' of equivalent positions of the 13C 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 13C atom is located on the NV center symmetry axis. Electron paramagnetic resonance transitions in the coupled electron-nuclear spin system 14NV-13C are analyzed as a function of the external magnetic field. Previously reported experimental data from Dréau et al (2012 Phys. Rev. B 85 134107) are described using simulated hyperfine coupling parameters. © 2014 IOP Publishing Ltd and Deutsche Physikalische Gesellschaft.