Despite tremendous activity in employing the $N-V^{-}$ center in a host of quantum technology applications, the electronic and optical properties of the system are still not theoretically well understood. We have conducted density functional theory calculations of the $N-V^{-}$ system which show convergence at the $3\times 3\times 3$ supercell level and for the first time produce a quantitatively accurate picture of the optical transition energy, excited-state lifetime, and optical polarization anisotropy taking into account all possible transitions within all contributing energy bands. These calculations were augmented by a group theoretical analysis, in sum providing a new ab initio understanding of this important solid-state quantum system.

• Received 17 September 2008

DOI:https://doi.org/10.1103/PhysRevLett.101.226403