Calculating the Hyperfine Tensors for Group-IV Impurity-Vacancy Centers in Diamond: A Hybrid Density-Functional Theory Approach

Abstract

The hyperfine interaction is an important probe for understanding the structure and symmetry of defects in a semiconductor. Density-functional theory has shown that it can provide useful first-principles predictions for both the hyperfine tensor and the hyperfine constants that arise from it. Recently there has been great interest in using group-IV impurity-vacancy color centers XV − (where X = Si, Ge, Sn, or Pb and V is a carbon vacancy) for important applications in quantum computing and quantum information science. In this paper, we have calculated the hyperfine tensors for these XV − color centers using the HSE06 screened Hartree-Fock hybrid exchange-correlation functional with the inclusion of core electron spin polarization.We have compared our results to calculations which only use the PBE exchange-correlation functional without the inclusion of core electron spin polarization and we have found our results are in very good agreement with available experimental results. Finally, we have theoretically shown that these XV − color centers exhibit a Jahn-Teller distortion which explains the observed anisotropic distribution of the hyperfine constants among the neighboring 13 C nuclear spins.