Kanetada Nagamine

First-principles theoretical investigation of neutral vacancy-associated muonium center in silicon

Abstract To understand the nature of the recently discovered vacancy-associated center MuV in silicon and its H counterpart VH, we have carried out a first-principles Hartree–Fock cluster investigation mainly on the cluster Si4H12Mu involving the muonium and the four silicon neighbors nearest to the vacancy in a neutral vacancy-associated environment, including lattice relaxation effects. Our results demonstrate that the neutral vacancy-associated model is able to explain the non-axial symmetry of the MuV center through Jahn–Teller distortion and provides reasonable quantitative agreement with experimental hyperfine data.