Abstract
The electronic structure of muonium (Mu) located at different interstitial sites of the silicon crystal is calculated by the complete neglect of differential overlap (CNDO) and intermediate neglect of differential overlap (INDO) methods. Calculations of the electronicg- and hyperfine interaction tensors of the impurity atom are performed. The results obtained are compared with the experimental properties of both “normal” (Mu′) and “anomalous” (Mu*) muonium centers. It is shown that the most likely dynamic model for Mu′ is that in which neutral Mu diffuses rapidly in the silicon lattice, whereas for Mu* it is the model wherein interstitial Mu is located at the bond-center site. A correlation is made between the characteristics of the hydrogen-bearing Si-AA9 center, recently observed by EPR in a silicon crystal, and those of Mu*. The Si-AA9 center is shown to be a hydrogen-bearing paramagnetic analogue of the Mu* center.
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Kuten, S.A., Rapoport, V.I., Mudry, A.V. et al. Hyperfine interactions of muonium and hydrogen in semiconductors: Cluster calculations. Hyperfine Interact 39, 379–388 (1988). https://doi.org/10.1007/BF02397647
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DOI: https://doi.org/10.1007/BF02397647