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Local vibrational modes and anharmonic forces of M and in ZnTe and CdTe crystals

Physical Review B - Condensed Matter and Materials Physics, ISSN: 1550-235X, Vol: 56, Issue: 8, Page: 4592-4596
1997
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We present a simple model to describe local vibrational modes at impurities in semiconductors using a two-particle anharmonic potential. We calculated the breathing-type distortion at the impurity in the tight-binding approximation, the frequencies of the local vibrational modes associated with the Mg(Formula presented) and S(Formula presented) impurities in ZnTe and CdTe, their isotope shifts, and the anharmonic forces without any parameters adjusted to defect properties. Our results for the energies of the local vibrational modes and their isotope shifts at Mg and S impurities in ZnTe and CdTe are in good agreement with experiments. We found an inward distortion of the ligands of Mg(Formula presented) in CdTe, an outward distortion in ZnTe, and an inward distortion at S(Formula presented) in both crystals. © 1997 The American Physical Society.

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