Vibrational dynamics of anatase: Polarized Raman spectroscopy andab initiocalculations
- 24 May 2010
- journal article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 81 (17)
- https://doi.org/10.1103/physrevb.81.174305
Abstract
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 microcrystalline anatase sample under different crystal orientations set by a micromanipulator. 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 wave number, 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 worksKeywords
This publication has 38 references indexed in Scilit:
- The surface science of titanium dioxideSurface Science Reports, 2003
- Raman spectroscopy and phase transition of anatase TiO2 under high pressureJournal of Physics and Chemistry of Solids, 2001
- Electrochemical and Photoelectrochemical Investigation of Single-Crystal AnataseJournal of the American Chemical Society, 1996
- The Artificial Leaf, Molecular Photovoltaics Achieve Efficient Generation of Electricity from SunlightComments on Inorganic Chemistry, 1991
- Surface modification of platinum by titanium dioxide overlayers: A case of simple site blockingSurface Science, 1985
- Strong metal-support interactions. Group 8 noble metals supported on titanium dioxideJournal of the American Chemical Society, 1978
- Electrochemical Photolysis of Water at a Semiconductor ElectrodeNature, 1972
- Photoelastic Constants of Selected Ultrasonic Delay-Line CrystalsJournal of Applied Physics, 1968
- Raman Spectra of Ti, Mg, Zn, Fe, and MnPhysical Review B, 1967
- Polar modes of lattice vibration and polaron coupling constants in rutile (TiO2)Journal of Physics and Chemistry of Solids, 1964