Theoretical study of hyperfine interactions and optically detected magnetic resonance spectra by simulation of the C291[NV]-H172 diamond cluster hosting nitrogen-vacancy center
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...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2014-01-01
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| Series: | New Journal of Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/1367-2630/16/8/083014 |
| Summary: | 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. |
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| ISSN: | 1367-2630 |