Theory for Electronic Structure and Associated Hyperfine Interactions for Neutral Vacancy-Associated Hydrogen (Muonium) Atom
Center in Silicon

Hong Li (RIKEN, Wako-shi, Japan), N. Sahoo (Albany Medical College, Albany NY; SUNY Albany, Albany, NY), T.P. Das (SUNY Albany), R. Scheuermann (RIKEN), K. Nagamine (KEK-MSL, Tsukuba, Japan; RIKEN)

The electronic structure and associated magnetic hyperfine interactions for the Neutral Vacancy-Associated Hydrogen (Muonium) Atom Center (B. Bech Nielsen et al., Phys. Rev. Lett. 79, 1507 (1997)), (M.Schefzik et al, Solid State Commun. 107, 395 (1998)) in Silicon have been investigated using theHartree-Fock Cluster Procedure combined with many-body effects incorporated by perturbation methods. The influence of cluster size, size of electronic basis-set and lattice relaxation due to the presence of both the vacancy and muonium atom, have been studied. The results provide an explanation of the axial anisotropy of the hyperfine interaction tensors and the signs of the isotropic hyperfine constant and dipolar tensor components.
The sizes of the calculated hyperfine tensor components are however found to be somewhat larger than experiment. Possible sources that could bridge the differences will be discussed.

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