Calculation of the Electronic Structure of Positive Muon and Boron at the Tetrahedral Interstitial Site in Silicon

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 1s core-polarization makes large negative contribution to the hyperfine field in the case of boron.