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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Raman spectrum of anatase, TiO 2
Ohsaka, T., Izumi, F., & Fujiki, Y. (1978) · Journal of Raman Spectroscopy · doi:10.1002/jrs.1250070606 · Cited by 2,327

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Background
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“The vibration band located at approximately 709 cm − 1 corresponds to the Ti-O-Ti lattice vibration of the anatase TiO 2 framework, confirming the preservation of the TiO 2 structure after sulfate treatment and tungsten modification [45].”

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: Lemoigno, Frédéric
Beuvier, Thomas
Filhol, Jean-Sébastien
Doublet, Marie-Liesse
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: 2026: 3 · 2025: 2 · 2024: 3 · 2023: 2 · 2022: 3 · 2021: 6 · 2020: 11 · 2019: 10 · 2018: 4 · 2017: 9 · 2016: 6 · 2015: 11 · 2014: 14 · 2013: 8 · 2012: 7
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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Updated references for the structural, electronic and vibrational properties of TiO2(B) bulk using first-principles density functional theory calculations

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