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

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 a...

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Detalhes bibliográficos
Main Authors:	Ceriotti, M, Pietrucci, F, Bernasconi, M
Formato:	Journal article
Idioma:	English
Publicado em:	2008

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