Stress and field sensing behavior of the NV center in a nanodiamond: First principles density functional theory and experimental approach

The nitrogen-vacancy (NV) center in a nanodiamond (ND) crystal is a promising material for quantum information processing, sensing, and computing applications. It is one of the best candidate materials for quantum sensing and metrology applications at elevated temperatures and pressures. A number of studies have shown that a negatively charged NV center in an ND crystal could be used for magnetic field sensing with sensitivity up to an order of a few nano Tesla per square Hertz. In this work, we present computational and analytical modeling of electronic structures of an NV center under the application of stress. Ground state band structures are analyzed to capture the effect of stress on the zero-phonon lines and spin sublevels. In addition, experimental studies for the optically detected magnetic resonance (ODMR) are presented for field sensing applications. Results for transverse spin relaxation measurements for the NV center are also discussed. The presentation concludes by providing a model for free spins detection of the rare earth ions.