Density functional theory on NV center in 4H SiC

Paramagnetic defects in solids have become attractive systems for quantum computing as well as magnetometry in recent years. One of the leading contenders is the negatively charged nitrogen-vacancy defect (NV center) in diamond proposed to be highly promising with respect the afore-mentioned applications. In our study we investigate the NCVSi defect in 3C, 4H and 6H SiC as alternative choices with superior properties. Electronic structure of NV center in SiC exhibits S = 1 triplet ground state with the possibility of optical spin polarization. On the other hand, our results obtained by density functional theory calculations may contribute to unambiguously identify the possible defect configurations.