Self-Consistent-Field Investigation of Location and Hyperfine Interaction of Muonium in Diamond

Abstract

With use of an unrestricted Hartree-Fock self-consistent-field cluster approach, the potential experienced by a muon in diamond has been investigated. The results strongly indicate that normal muonium is localized in the tetrahedral interstitial space. By using the calculated spin density and averaging it explicitly over the vibrational motion of the muon a quantitative explanation is obtained for the observed reduction of the hyperfine field as compared to free muonium.