Ab initio electronic and optical properties of the N - v- center in diamond.
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 x 3 x 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.
Hossain
Faruque M
FM
Quantum Communications Victoria, School of Physics, University of Melbourne, Victoria 3010, Australia. fhossain@unimelb.edu.au
Doherty
Marcus W
MW
Wilson
Hugh F
HF
Hollenberg
Lloyd C L
LC