Sensing Magnetic Fields Using Nitrogen Vacancy Defect in Diamond for Magnetic Ion Detection Applications: First Principles Density Functional Theory and Experimental Approach

There is a need for a sensing device that can persistently work at or above room temperature under corrosive and high-pressure environmental conditions. The nitrogen-vacancy (NV) defect in a diamond is a promising material for quantum information processing and sensing under these conditions. NV is considered a leading candidate material for quantum sensing and metrology, particularly for applications requiring elevated temperatures and pressures. Several experimental and theoretical works have shown that the NV center can be used to achieve ultra-high sensitivity up to one  and 100 , where pT, K, and Hz refer to pico Tesla, micro Kelvin, and Hertz, respectively, for magnetic field and temperature sensing while operating under a temperature range from 100 to 700 K. Using the first principles density functional theory (DFT) approach and the theoretical modeling of low energy Hamiltonian, here we present a novel approach to detect magnetic ions by taking advantage of the solid-state electron’s spin with NV centers in diamond crystal at the ground state. We also discuss experimental results from the optically detected magnetic resonance (ODMR) and the spin relaxometry. The presentation concludes by providing a model for free spins detection of rare earth ions.