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Zone center wavenumbers of tetragonal AGa 2 X 4 ( A = Cd , Zn; X = S , Se)
Author(s) -
Gupta H. C.,
Singh M. K.,
Tiwari L. M.
Publication year - 2004
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.1067
Subject(s) - force constant , tetragonal crystal system , raman spectroscopy , interatomic potential , chemistry , crystallography , bond length , phonon , molecular dynamics , computational chemistry , crystal structure , condensed matter physics , molecule , physics , optics , organic chemistry
A short‐range force constant model (SRFCM) was applied to investigate the phonons in AGa 2 X 4 (A = Cd, Zn; X = S, Se) defect chalcopyrite compounds in the tetragonal phase. The calculation with six stretching and one bending force constants in the SRFCM agrees well with the observed Raman and infrared wavenumbers. In CdGa 2 X 4 , the nearest Ga—X interatomic force constants of its bonds were found to be stronger than the nearest Cd—X interatomic force constants, whereas in ZnGa 2 X 4 , the nearest Zn—X interatomic force constants of its bonds were found to be weaker than the nearest Zn—X interatomic force constants. The variation of interatomic force constants is discussed. The dominant force constants have nearly the same ratio when Se replaces S. Copyright © 2003 John Wiley & Sons, Ltd.