Calculating the hyperfine tensors for group-IV impurity-vacancy centers in diamond using hybrid density functional theory
نویسندگان
چکیده
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 both tensor constants arise from it. Recently there been great interest using group-IV impurity-vacancy color centers X$V^-$ (where X = Si, Ge, Sn, or Pb $V$ carbon vacancy) applications quantum computing information science. In this paper, we have calculated tensors these HSE06 screened Hartree-Fock hybrid exchange-correlation functional with inclusion core electron spin polarization. We compared our results to calculations which only use PBE without polarization found are very good agreement available experimental results. Finally, theoretically exhibit Jahn-Teller distortion explains observed anisotropic distribution among neighboring $^{13}$C nuclear spins.
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ژورنال
عنوان ژورنال: Physical review
سال: 2021
ISSN: ['0556-2813', '1538-4497', '1089-490X']
DOI: https://doi.org/10.1103/physrevb.104.075158