Abstract
The spin-polarized calculation of the electronic structure around a positive muon and boron at the tetrahedral interstitial site in silicon is carried out by use of the local spin-density functional formalism and the linear combination of atomic orbitals-Green's function method. A paramagnetic solution is obtained. Bonding hyper-deep impurity states below the valence band and antibonding deep ones in the gap caused by the strong sp -hybridization between the impurity orbitals and the tails of the surrounding host orbitals appear. The calculated value of the reduction of hyperfine coupling constant, A , experienced by positive muon at absolute zero temperature is in good agreement with the experimental one. The hyperfine field of boron is predicted to be +29.72 kG. The 1 s core-polarization makes large negative contribution to the hyperfine field in the case of boron.
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