Electronic structure and hyperfine interaction of muonium in semi-conductors

The Unrestricted Hartree-Fock self-consistent field cluster procedure is being utilized for first-principle investigations of the electronic structures and hyperfine interactions in normal and anomalous muonium states in semi-conductors. Our results for the total energy for the normal muonium state for a twenty-seven atom cluster in diamond, including the muonium and its neighboring atoms, show a minimum at the tetrahedral site and a maximum at the hexagonal site indicating that normal muonium is located in the tetrahedral region and avoids the hexagonal region. Using the calculated spin-density as a function of the position of muonium and carrying out averaging over the vibrational motion of the muon governed by the total energy curve obtained from our work, we have derived a muon hyperfine constant which is about 75% of that in free muonium, in good agreement with experiment. The natures of the total energy and spindensity curves permit us to draw conclusions regarding the origin of the observed trend in the hyperfine constants for normal muonium in diamond, silicon and germanium. The UHF cluster procedure is also applied to study a model of a muon in a positively charged environment for the anomalous muonium center in diamond. This model leads to a hyperfine interaction tensor with the observed feature of strong anisotropy but significantly weaker than experiment. The results obtained for this model indicate the importance for the anomalous muonium state with its relatively weak hyperfine interaction, of exchange polarization effects inherent in the UHF procedure.