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

The hyperfine interaction has been shown to mediate entanglement between electronic spins and surrounding nuclear spins. This entanglement leads to proximal nuclear spins enhancing electronic spin coherence and distant nuclear spins destroying it. Building on earlier work investigating the thermodynamic and kinetic effects of carbon vacancies on Group IV color centers,¹ we calculate the hyperfine interaction strength at the ¹³C nuclei neighboring the Group IV color centers (XV^- color centers, where X = Si, Ge, Sn, or Pb and V is a carbon vacancy) . We show in this work that when XV^- color centers exhibit a Jahn-Teller distortion, the result is an anisotropic distribution of the hyperfine interaction strength among the neighboring ¹³C nuclei. The implications of these results are discussed to show how one can mitigate the spin decoherence caused by the interactions between XV^- color centers and the ¹³C nuclei.

[1] R. Kuate Defo, E. Kaxiras, and S. L. Richardson, J. Appl. Phys. 126, 195103 (2019).