Theoretical Investigations of the Hyperfine Coupling in Group IV-Vacancy Centers in Diamond Using Hybrid Density Functional Theory

Recently, single-photon emitters comprised of Group IV (Si, Ge, Sn, and Pb)-vacancy centers in diamond have attracted considerable interest in the literature because of their potential applications in quantum information processing and quantum metrology. Because some of these Group IV-vacancy color centers are paramagnetic, their electronic properties can be experimentally characterized using electron paramagnetic resonance (EPR) which is a direct measure of the hyperfine interaction at a microscopic level. It has been demonstrated that an understanding of the core spin polarization is essential to providing accurate hyperfine tensors in a number of point defects in diamond, including the NV(^_) center.^1,2 In this work we use density-functional theory (DFT) with the HSE06 exchange functional to compute the hyperfine tensors of several paramagnetic Group IV-vacancy centers in diamond and we compare our results with other experimental and theoretical results where available.
[1] K. Szász, T. Hornos, M. Marsman, and A. Gali, Phys. Rev. B 88, 075202 (2013).
[2] O. V. Yazyev, L. Tavernelli, L. Helm, L. and U. Röthlisberger, Phys. Rev. B 71, 115110 (2005).