An ab initio study of local vibration modes of the nitrogen-vacancy center in diamond

The negatively charged nitrogen-vacancy (NV) defect (NV center) in diamond is a leading candidate to realize solid-state qubits and ultrasensitive magnetometers in ambient conditions. A new interpretation of some of the properties of the center is presented. We show that the double peak in the absorption phonon sidebands may correspond to the local a1 and e vibration modes of the defect that have very similar energies, and that tunneling of nitrogen atoms in the vacancy does not occur as had been previously suggested.