dc.contributorUniversidade Estadual Paulista (Unesp)
dc.contributorUniversidade Federal de São Carlos (UFSCar)
dc.contributorFederal University of Maranhão
dc.contributorUNIFEI
dc.date.accessioned2018-12-11T17:36:30Z
dc.date.available2018-12-11T17:36:30Z
dc.date.created2018-12-11T17:36:30Z
dc.date.issued2018-08-01
dc.identifierJournal of Raman Spectroscopy, v. 49, n. 8, p. 1356-1363, 2018.
dc.identifier1097-4555
dc.identifier0377-0486
dc.identifierhttp://hdl.handle.net/11449/179722
dc.identifier10.1002/jrs.5377
dc.identifier2-s2.0-85044592198
dc.description.abstractTheoretical 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.
dc.languageeng
dc.relationJournal of Raman Spectroscopy
dc.relation0,888
dc.relation0,888
dc.rightsAcesso restrito
dc.sourceScopus
dc.subjectBiOBr
dc.subjectdensity functional theory
dc.subjectGF-matrix
dc.subjectlattice dynamics calculation
dc.titleTheoretical methods for calculations of optical phonons in BiOBr: Analysis and correction of propagated errors
dc.typeArtículos de revistas


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