Premium
Force constant calculation from Raman and IR spectra in the three non‐cubic phases of BaCeO 3
Author(s) -
Gupta H. C.,
Simon P.,
Pagnier T.,
Lucazeau G.
Publication year - 2001
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.700
Subject(s) - raman spectroscopy , chemistry , force constant , infrared , phase (matter) , analytical chemistry (journal) , crystallography , molecule , physics , optics , organic chemistry , chromatography
Raman spectroscopic data for BaCeO 3 were modeled with the use of a small set of force constants in its three phases ( Pnma , Imma and R 3 c ) using experimental IR and Raman data. An IR reflectance spectrum of BaCeO 3 in its Pnma phase is provided for the first time. Raman band symmetry assignments in the Pnma phase were re‐examined and the assignments of Genet et al. were confirmed. The distribution of the Raman bands of the Pnma phase between the zone center and X point in Imma is provided and band assignments were extended to the Imma and R 3 c phases. Calculated values for both Raman‐ and IR‐active modes are provided in the three phases. The variations in force constants throughout the phase transitions are briefly discussed. Copyright © 2001 John Wiley & Sons, Ltd.