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Ab initio study of the vibrational properties of crystalline TeO2: The alpha, beta, and gamma phases
Based on density functional perturbation theory, we have studied the
vibrational properties of three crystalline phases of tellurium dioxide:
paratellurite alpha-TeO2, tellurite beta-TeO2, and the new phase gamma-TeO2,
recently identified experimentally. Calculated Raman and IR spectra are in good
agreement with available experimental data. The vibrational spectra of alpha-
and beta-TeO2 can be interpreted in terms of vibrations of TeO2 molecular
units