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arXiv · 0803.4056

Ab initio study of the vibrational properties of crystalline TeO2: The alpha, beta, and gamma phases

Michele Ceriotti·Fabio Pietrucci·Marco Bernasconi
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Abstract

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.

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Michele Ceriotti, Fabio Pietrucci, Marco Bernasconi. 2008-03-28. Ab initio study of the vibrational properties of crystalline TeO2: The alpha, beta, and gamma phases. https://doi.org/10.1103/physrevb.73.104304

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