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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

First-principles calculations and Raman scattering evidence for local symmetry lowering in rhombohedral ilmenite: temperature- and pressure-dependent studies

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Rodrigues, J. E. [1] ; Ferrer, M. M. [2] ; Cunha, T. R. [1] ; Costa, R. C. [3] ; Sambrano, J. R. [2] ; Rodrigues, A. D. [1] ; Pizani, P. S. [1]
Total Authors: 7
[1] Univ Fed Sao Carlos, Opt Spect & Raman Scattering Res Grp, BR-13565905 Sao Carlos, SP - Brazil
[2] Sao Paulo State Univ, Modeling & Mol Simulat Res Grp, UNESP, BR-17033360 Bauru, SP - Brazil
[3] Univ Fed Campina Grande, Dept Environm Engn, BR-58840000 Pombal, PB - Brazil
Total Affiliations: 3
Document type: Journal article
Web of Science Citations: 3

ATiO(3)-type materials may exist in two different crystalline forms: the perovskite and ilmenite. While many papers have devoted their attention to evaluating the structural properties of the perovskite phase, the structural stability of the ilmenite one still remains unsolved. Here, we present our results based on the lattice dynamics and first-principles calculations (density functional theory) of the CdTiO3 ilmenite phase, which are confronted with experimental data obtained through micro Raman spectroscopy that is a very good tool to probe the local crystal structure. Additional Raman bands, which are not foreseen from group-theory for the ilmenite rhombohedral structure, appeared in both low temperature (under vacuum condition) and high-pressure (at room temperature) spectra. The behavior can be explained by considering the local loss of inversion symmetry operation which reduces the overall space group from R (3) over bar (C-3i(2)) to R3 (C-3(4)). Our results can also be extended to other ilmenite-type compositions. (AU)

FAPESP's process: 13/07793-6 - CEPIV - Center for Teaching, Research and Innovation in Glass
Grantee:Edgar Dutra Zanotto
Support type: Research Grants - Research, Innovation and Dissemination Centers - RIDC
FAPESP's process: 16/07476-9 - Porous nanotubes of carbon and inorganic semiconductors: a computational study
Grantee:Julio Ricardo Sambrano
Support type: Regular Research Grants
FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
Grantee:Elson Longo da Silva
Support type: Research Grants - Research, Innovation and Dissemination Centers - RIDC