Publications

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

Authors:
Giarola M.; Sanson A.; Monti F.; Mariotto G.; Bettinelli M.; Speghini A.; Salviulo G.
Title:
Vibrational dynamics of anatase TiO2: a new study by polarized Raman spectroscopy and ab initio calculations
Year:
2010
Type of item:
Articolo in Rivista
Tipologia ANVUR:
Articolo su rivista
Nations of authors:
ITALIA
Language:
Inglese
Format:
A Stampa
Referee:
Name of journal:
PHYSICAL REVIEW B
ISSN of journal:
1098-0121
N° Volume:
81
Number or Folder:
17
Page numbers:
174305-1-174305-7
Keyword:
Anatase TiO2, vibrational dynamics, polarized Raman scattering, ab initio calculations
Short description of contents:
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.
Product ID:
56729
Handle IRIS:
11562/342058
Deposited On:
May 24, 2010
Last Modified:
November 2, 2016
Attachments:
1
Bibliographic citation:
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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