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A.K. Kushwaha 《理论物理通讯》2008,50(12):1422-1426
A rigid-ion model is used to calculate the force constants and effective dynamical charges of sulphide and selenide spinels. The Raman and infrared phonon modes of normal cubic sulphide spinels MCr2S4 (M = Mn, Co, Fe, Hg, Zn, and Cd) and selenide spinels MCr2Se4 (M = Hg, Zn, and Cd) are calculated at the first Brillouin zone-centre using above model, The significant outcome of the present work is (i) the interatomic interaction between Cr-S (Se) dominates over the Cr-S(Se) and S-S(Se-Se) type of interatomic interactions, (ii) the effective dynamical charges of the bivalent metal ions are nearly zero, and (iii) the selenide spinels are less ionic than the sulphide spinels and the ionicity decreases as MnCr2S4 〉 FeCr2S4 〉 CoCr2S4 〉 and CdOr2C4 〉 ZnCr2C4 〉 HgCr2C4 (C = S and Se). The zone-center phonon frequencies, calculated using these parameters, are found to be in very good agreement with the observed results. 相似文献
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A.K. Kushwaha 《理论物理通讯》2008,50(6):1422-1426
A rigid-ion model is used to calculate the force constants and effective
dynamical charges of sulphide and selenide spinels. The Raman and infrared
phonon modes of normal cubic sulphide spinels MCr2Se4
(M = Mn, Co, Fe, Hg, Zn, and Cd) and selenide spinels MCr2Se4
(M = Hg, Zn, and Cd) are calculated at the first Brillouin zone-centre using above model. The
significant outcome of the present work is (i) the interatomic interaction
between Cr-S (Se) dominates over the
Cr-S(Se) and S-S(Se-Se) type of
interatomic interactions, (ii) the effective dynamical charges of the
bivalent metal ions are nearly zero, and (iii) the selenide spinels are less
ionic than the sulphide spinels and the ionicity decreases as
MnCr2S4 >
FeCr2S4 >
CoCr2S4 > and
CdCr2C4 >
ZnCr2C4 >
HgCr2C4
(C = S and Se). The zone-center phonon frequencies, calculated using these parameters, are
found to be in very good agreement with the observed results. 相似文献
3.
The farinfrared properties of mixed alkalai halide crystals, K1–xRbxI, x=0.25 and 0.50, have been studied at room temperature. Dispersive Fourier transform spectroscopy (DFTS) has been used to obtain the complex dielectric function of these samples. Infrared-active phonon modes are observed at frequencies close to those of KI and RbI. This two-mode behavior is in agreement with theoretical predictions. 相似文献
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