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Theoretical methods for calculations of optical phonons in BiOBr: Analysis and correction of propagated errors
Author(s) -
Ferrer Mateus M.,
Rodrigues João Elias F.S.,
Almeida Marcio A.P.,
Moura Francisco,
Longo Elson,
Pizani Paulo S.,
Sambrano Julio R.
Publication year - 2018
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.5377
Subject(s) - raman spectroscopy , phonon , microwave , wavenumber , infrared , molecular vibration , lattice (music) , molecular physics , density functional theory , computational physics , normal mode , materials science , statistical physics , computational chemistry , chemistry , optics , physics , condensed matter physics , quantum mechanics , vibration , acoustics
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.