Abstract
The spin-polarized electronic structure around the light impurity nuclei such as boron and positive muon at tetrahedral interstitial site of silicon is calculated by use of the local spin-density functional formalism and the LCAO-Green's function method. A paramagnetic solution is obtained, and hyper-deep impurity states below the valence band caused by the strong hybridization between the impurity orbitals and the tails of the surrounding host orbitals give large positive contribution to the hyperfine field. The Is core-polarization makes large negative contribution to the hyperfine field in the case of boron.
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Katayama-Yoshida, H., Shindo, K. Hyperfine interaction of light interstitial impurity nuclei in silicon. Hyperfine Interact 15, 539–542 (1983). https://doi.org/10.1007/BF02159807
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DOI: https://doi.org/10.1007/BF02159807