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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.)

Theoretical methods for calculations of optical phonons in BiOBr: Analysis and correction of propagated errors

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Ferrer, Mateus M. [1] ; Rodrigues, Joao Elias F. S. [2] ; Almeida, Marcio A. P. [3] ; Moura, Francisco [4] ; Longo, Elson [5] ; Pizani, Paulo S. [2] ; Sambrano, Julio R. [1]
Total Authors: 7
[1] Sao Paulo State Univ, UNESP, Modeling & Mol Simulat Grp, BR-17033360 Bauru, SP - Brazil
[2] Univ Fed Sao Carlos, Opt Spect & Raman Scattering Grp, BR-13565905 Sao Carlos, SP - Brazil
[3] Univ Fed Maranhao, Coordenacao Ciencia Tecnol, BR-65085580 Sao Luis, MA - Brazil
[4] Univ Fed Itajuba, UNIFEI, Lab Interdisciplinar Mat Avancados, BR-35903087 Itabira, MG - Brazil
[5] Sao Paulo State Univ, UNESP, CDMF, BR-14801907 Araraquara, SP - Brazil
Total Affiliations: 5
Document type: Journal article
Source: Journal of Raman Spectroscopy; v. 49, n. 8, p. 1356-1363, AUG 2018.
Web of Science Citations: 0

Theoretical and experimental methods were employed to investigate the vibrational modes of BiOBr. Wavenumber prediction and assignments of the infrared and Raman modes were performed using density functional theory and lattice dynamics calculations. The theoretical models were directly compared with the experimental results of particles fabricated using the microwave-assisted hydrothermal method and results reported in literature. The simulation results of the structure parameters, band gap, and vibrational modes are in agreement with the corresponding experimental values. The proposed models and calculations provided detailed insights into the vibrational modes and enabled to determine propagated assignment errors in results reported in the literature. (AU)

FAPESP's process: 13/19289-0 - Redox reactions of gases by the catalyst TiO2 with Cerium-doped atoms: a computational study
Grantee:Julio Ricardo Sambrano
Support type: Regular Research Grants
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: 13/07793-6 - CEPIV - Center for Teaching, Research and Innovation in Glass
Grantee:Edgar Dutra Zanotto
Support type: Research Grants - Research, Innovation and Dissemination Centers - RIDC