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Please use this identifier to cite or link to this item: http://eprint.iitd.ac.in/handle/2074/2394

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dc.contributor.authorZwinscher, J-
dc.contributor.authorGupta, H C-
dc.contributor.authorLutz, H D-
dc.identifier.citationJournal of Physics and Chemistry of Solids, 55(3), 287-292p.en
dc.description.abstractLattice dynamical calculations of spinel-type 6Li2ZnCl4 and 6.94Li2ZnCl4 (natural abundance of Li) have been performed using various potential models (short range, rigid ion, valence force Ki,Fi, Hi, ki, central and angular force, αi, αi'). The potential energy is mainly controlled by Coulomb forces (dynamical effective charges: Zn: + 0.60 e; Li: + 0.78 e; and Cl:−0.54e) and short-range Zn-Cl interactions (K1 = 1.07, α1 = 0.71 N cm−1). The vibrational modes (eigenvectors) and potential energy distributions of the zone-centre phonons differ from those of spinel-type oxides and chalcides. The most intensive as well as highest-energy Raman band is not the ZnCl4 breathing mode of species A1g, but a Zn-Cl stretching vibration of species F2g. There are significant differences between the corresponding TO and LO phonon modes (species f1u), which are caused by the strong macroscopic field in this highly ionic compound. The results obtained for 6Li2ZnCl4 and 6.94Li2ZnCl4 and 6.94Li2ZnCl4 in the main only differ in the eigen of some phonons, especially in those of the three high-energy modes of species F1u.en
dc.format.extent186269 bytes-
dc.subjectlattice dynamicsen
dc.subjectspinel-type chloridesen
dc.subjectlithium zinc chlorideen
dc.titleNormal coordinate analyses and lattice dynamical calculations of spinel-type 6Li2ZnCl4 and 6.94Li2ZnCl4en
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