Journal
PHYSICAL REVIEW B
Volume 80, Issue 24, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.241204
Keywords
ab initio calculations; diamond; dynamic nuclear polarisation; energy level crossing; excited states; ground states; hyperfine interactions; vacancies (crystal)
Funding
- Hungarian OTKA [K-67886]
- Hungarian Academy of Sciences
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We determine the charge- and spin-density distributions of nitrogen-vacancy center in diamond for both the ground and excited states by ab initio supercell calculations yielding very good agreement with the experiment. We correctly determine the polarization of N-15 nuclear spin in the level anticrossing (LAC) mechanism. We show that LAC together with the accurate ab initio data can be used to identify the individual C-13 nuclei around the defect that can also reveal the dominant component of the precession vector responsible for the decoherence of the addressed nuclear-spin qubit.
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