title: Updated references for the structural, electronic, and vibrational properties of TiO2(B) bulk using first-principles density functional theory calculations.
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.
authors.affiliation: Institut Charles Gerhardt Montpellier UMR 5253 CNRS-UM2-ENSCM-UM1 Université Montpellier 2, 34095 Montpellier, France.
authors.forename: Mouna
authors.initials: M
authors.lastname: Ben Yahia
authors.forename: Frédéric
authors.initials: F
authors.lastname: Lemoigno
authors.forename: Thomas
authors.initials: T
authors.lastname: Beuvier
authors.forename: Jean-Sébastien
authors.initials: JS
authors.lastname: Filhol
authors.forename: Mireille
authors.initials: M
authors.lastname: Richard-Plouet
authors.forename: Luc
authors.initials: L
authors.lastname: Brohan
authors.forename: Marie-Liesse
authors.initials: ML
authors.lastname: Doublet