By using density-functional theory, the 29Si hyperfine coupling constants were calculated for the neutral Si dangling bond, D0 (neutral threefold-coordinated Si atom) and charged weak Si-Si bonds (W-, W+). The hyperfine coupling constants which were calculated for D0 and W- in amorphous hydrogenated material were found to be in fairly good agreement with the results that were estimated from the hyperfine structure of the g = 2.0055 line in the electron spin resonance signal, and the g = 2.0043 component of the light-induced electron spin resonance signal, respectively. The magnitude of the hyperfine coupling constant which was calculated for W+ was less than the upper bound on the hyperfine coupling constant, which had been estimated for the g = 2.01 component of the light-induced electron spin resonance signal.

N.Ishii, T.Shimizu: Solid State Communications, 1997, 102[9], 647-51