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...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.展开更多
文摘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.
