Electronic structure of positive muon in silicon

The spin polarized electronic structure around a positive muon μ+ at the tetrahedral interstitial site of silicon is calculated by use of the LCAO-Green's function method and the local spin density functional formalism. The bonding hyper deep impurity state below the valence band and the antibonding deep one in the gap caused by the strong sp hybridization in the majority spin band give the most large contribution to the hyperfine coupling constant of μ+. The reduction of the hyperfine coupling constant, A, experienced by μ+ at absolute zero is calculated to be 0.406 in satisfactory agreement with the experimental value of 0.405 +- 0.026 or 0.450 +- 0.020. (Auth.)