Spin-Orbit Coupling of Color Centers for Quantum Applications

Color centers in 4H-SiC and diamond are candidates for single photon sources and qubits for the implementation of quantum applications. The CI-cRPA method is able to correctly reproduce the structure of the underlying highly correlated wave functions for low and high spin multiplets. Aiming for a more complete understanding of spin-orbit mediated intersystem crossing between such states, we have extended CI-cRPA by a first order treatment of the spin-orbit interactions. We present preliminary results for intercrossing matrix elements and contributions of spin-orbit coupling to the zero field splitting of the silicon vacancy and di-vacancy in 4H-SiC, as well as the NV center in diamond using this approach.