Based on density functional perturbation theory, we have studied the vibrational properties of three crystalline phases of tellurium dioxide: paratellurite α-TeO2, tellurite β-TeO2, and the new phase γ-TeO2, recently identified experimentally. Calculated Raman and IR spectra are in good agreement with available experimental data. The vibrational spectra of α- and β-TeO2 can be interpreted in terms of vibrations of TeO2 molecular units.
Ceriotti, M., Pietrucci, F., Bernasconi, M. (2006). Ab initio study of the vibrational properties of crystalline TeO2: The α, β, and γ phases. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 73(10), 104304 [10.1103/PhysRevB.73.104304].
Ab initio study of the vibrational properties of crystalline TeO2: The α, β, and γ phases
PIETRUCCI, FABIO;BERNASCONI, MARCO
2006
Abstract
Based on density functional perturbation theory, we have studied the vibrational properties of three crystalline phases of tellurium dioxide: paratellurite α-TeO2, tellurite β-TeO2, and the new phase γ-TeO2, recently identified experimentally. Calculated Raman and IR spectra are in good agreement with available experimental data. The vibrational spectra of α- and β-TeO2 can be interpreted in terms of vibrations of TeO2 molecular units.
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