Pubblicazioni

Vibrational dynamics of anatase TiO2: a new study by polarized Raman spectroscopy and ab initio calculations  (2010)

Autori:
Giarola M.; Sanson A.; Monti F.; Mariotto G.; Bettinelli M.; Speghini A.; Salviulo G.
Titolo:
Vibrational dynamics of anatase TiO2: a new study by polarized Raman spectroscopy and ab initio calculations
Anno:
2010
Tipologia prodotto:
Articolo in Rivista
Tipologia ANVUR:
Articolo su rivista
Nazioni degli autori:
ITALIA
Lingua:
Inglese
Formato:
A Stampa
Referee:
Nome rivista:
PHYSICAL REVIEW B
ISSN Rivista:
1098-0121
N° Volume:
81
Numero o Fascicolo:
17
Intervallo pagine:
174305-1-174305-7
Parole chiave:
Anatase TiO2, vibrational dynamics, polarized Raman scattering, ab initio calculations
Breve descrizione dei contenuti:
Vibrational properties of anatase titanium dioxide single crystal are thoroughly investigated by means both of experimental and theoretical approaches. Polarized Raman scattering experiments were carried out at room temperature in backscattering geometry on a micro-crystalline anatase sample under different crystal orientations set by a micro-manipulator. All the independent components of the polarizability tensor were separately obtained. In particular, it was possible to evidence, in turn, the different components of the A1g mode, thus unambiguously determining its peak wavenumber, and then, definitively resolve and identify the A1g and B1g modes of anatase. Moreover, ab initio calculations based on density-functional perturbation theory within the Generalized Gradient Approximation have been performed to evaluate infrared (IR) and Raman modes, dielectric tensors, Born effective charges and TO-LO splitting of the IR modes. The agreement between computational and experimental results is much better than the one achieved in previous computational works.
Id prodotto:
56729
Handle IRIS:
11562/342058
depositato il:
24 maggio 2010
ultima modifica:
2 novembre 2016
Allegati:
1
Citazione bibliografica:
Giarola M.; Sanson A.; Monti F.; Mariotto G.; Bettinelli M.; Speghini A.; Salviulo G., Vibrational dynamics of anatase TiO2: a new study by polarized Raman spectroscopy and ab initio calculations «PHYSICAL REVIEW B» , vol. 81 , n. 172010pp. 174305-1-174305-7

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