Abstract
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 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 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.
- Received 29 October 2009
DOI:https://doi.org/10.1103/PhysRevB.80.241204
©2009 American Physical Society