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.
Articolo in rivista - Articolo scientifico
AB-INITIO CALCULATION; PHONONS; RAMAN AND IR
English
2006
73
10
104304
104304
none
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].
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/12334
Citazioni
  • Scopus 144
  • ???jsp.display-item.citation.isi??? 131
Social impact