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The lattice-dynamic method is applied to a supercell to study the defect modes of Si in a Ge host crystal. The Keating potential is used to characterize the interaction between the atoms. Model calculations are performed first to compare with previous one-dimensional and Green's-function approaches. Realistic calculations of local modes for Si impurities are then carried out. Reasonable quantitative agreement with measured infrared and Raman spectra is obtained.
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Lin‐Chung et al. (1987) studied this question.
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