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Cited by 113TiO2 Photocatalysis and Solar CellsAdvanced Chemical Physics StudiesSpectroscopy and Quantum Chemical Studies

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Updated references for the structural, electronic and vibrational properties of TiO2(B) bulk using first-principles density functional theory calculations

Ben Yahia, Mouna, Lemoigno, Frédéric, Beuvier, Thomas, Filhol, Jean-Sébastien, Richard-Plouet, Mireille, Brohan, Luc, Doublet, Marie-Liesse·2009·The Journal of Chemical Physics
DOI 10.1063/1.3130674
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Abstract

To get updated references on the structural, electronic, and vibration properties of the metastable TiO(2)(B) compound, infrared and Raman spectra of TiO(2)(B) are computed within the density functional theory framework and all active modes are assigned. Phonons and their possible coupling with the macroscopic electric fields resulting from the long-range interactions of instantaneous local dipoles (due to nuclear vibrations) in polar solids are taken into account through supercell calculations and longitudinal optical-transversal optical splitting corrections. Full structural relaxations using conventional density functional theory and hybrid functionals with localized Gaussian-type orbitals or plane-wave basis sets reveal a similar deviation of the local Ti environment compared to the TiO(2)(B) structural refinements reported so far. Such deviations are shown to be significant from those computed for anatase using the same method, thus yielding distinguishable spectroscopic responses for the two polymorphs.

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Metadata

Authors
Ben Yahia, M., Lemoigno, F., Beuvier, T., Filhol, J.-S., Richard-Plouet, M., Brohan, L., & Doublet, M.-L.
Affiliations
  • Université Montpellier 2 1 Institut Charles Gerhardt Montpellier UMR 5253 CNRS-UM2-ENSCM-UM1 , Place Eugène Bataillon, 34095 Montpellier France
  • École Nationale Supérieure de Chimie de Montpellier (FR)
  • Centre National de la Recherche Scientifique (FR)
  • Université de Nantes 2 Institut des Matériaux Jean Rouxel (IMN), , CNRS, 2 Rue de la Houssinière BP 32229, 44322 Nantes, France
ORCID
Venue
The Journal of Chemical Physics
Publisher
AIP Publishing
Published
2009-05-26
Volume
130
Issue
20
Pages
204501-204501
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
DOI
10.1063/1.3130674
OpenAlex
W2062754721
Cited by
113
References
0
Citations by year
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FWCI
3.28
Type
journal article
Language
en
Open access
closed
Locations
  • The Journal of Chemical Physics (publishedVersion)
  • PubMed (publishedVersion)
  • HAL (submittedVersion)
Funders
Agence Nationale de la Recherche (ANR-06-PSPV-0015)
Topics
  • Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › TiO2 Photocatalysis and Solar Cells
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Spectroscopy and Quantum Chemical Studies
Keywords
anatase, infrared spectra, Raman spectra, phonon modes, supercell calculations, electronic structure, vibration characteristics, hybrid functionals

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