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Ben Yahia, M., Lemoigno, F., Beuvier, T., Filhol, J.-S., Richard-Plouet, M., Brohan, L. & Doublet, M.-L. (2009) Updated references for the structural, electronic, and vibrational properties of TiO2(B) bulk using first-principles density functional theory calculations. J. Chem. Phys. 130 204501. 
Added by: Laurent Cournède (2016-03-10 21:41:24)
Type de référence: Article
DOI: 10.1063/1.3130674
Numéro d'identification (ISBN etc.): 0021-9606
Clé BibTeX: BenYahia2009
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Catégories: CESES
Mots-clés: Ab initio calculations, ab-initio, anatase tio2, crystalline compounds, Density functional theory, exchange, GO calculations, hartree-fock, infrared spectra, intercalation, metastable states, molecular configurations, molecular electronic states, perturbation-theory, Raman spectra, rutile, systems, titanium compounds, titanium-dioxide, vibrational states
Créateurs: Ben Yahia, Beuvier, Brohan, Doublet, Filhol, Lemoigno, Richard-Plouet
Collection: J. Chem. Phys.
Consultations : 10/454
Indice de consultation : 2%
Indice de popularité : 0.5%
Résumé     
To get updated references on the structural, electronic, and vibration properties of the metastable TiO2(B) compound, infrared and Raman spectra of TiO2(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 TiO2(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.
Added by: Laurent Cournède  
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