STRUCTURAL IDENTIFICATION OF HYDROGEN AND MUONIUM CENTERS IN SILICON - 1ST-PRINCIPLES CALCULATIONS OF HYPERFINE PARAMETERS

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. © 1990 The American Physical Society.