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

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dc.creatorCeriotti, Michele
dc.creatorPietrucci, Fabio
dc.creatorBernasconi, Marco
dc.date2008-03-28
dc.date2008-03-28
dc.date.accessioned2026-07-07T09:29:08Z
dc.date.available2026-07-07T09:29:08Z
dc.descriptionBased 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.
dc.identifierhttps://arxiv.org/abs/0803.4056
dc.identifierhttp://arxiv.org/abs/0803.4056
dc.identifierPhysical Review B 73, 104304 (2006)
dc.identifierdoi:10.1103/PhysRevB.73.104304
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/157677
dc.subjectMaterials Science
dc.titleAb initio study of the vibrational properties of crystalline TeO2: The alpha, beta, and gamma phases
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