Structural identification of hydrogen and muonium centers in silicon: First-principles calculations of hyperfine parameters

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Abstract
First-principles calculations are used to evaluate the hyperfine and superhyperfine parameters for hydrogen and muonium at various sites in the Si lattice. Good agreement is found with muon-spin-rotation experiments, leading to an unambiguous identification of ‘‘anomalous muonium’’ with the bond-center site. The results establish the power and reliability of pseudopotential-spin-density-functional theory for calculating signatures of defects.