Lattice dynamics simulation of Cs<sub>2</sub>CdBr<sub>4</sub> crystal
Ya Shchur; S Kamba; J Petzelt
Журнал:
Journal of Physics: Condensed Matter
Дата:
1999-05-03
Аннотация:
Lattice dynamics calculations for the Cs<sub>2</sub>CdBr<sub>4</sub> crystal in the high-temperature orthorhombic phase (Pnma) and in the monoclinic phase (P2<sub>1</sub>/n11) at ~195 K were carried out. The model was based on the atom-atom potential function which comprised the long-range Coulombic, short-range and covalent interactions. Comparison of the calculated phonon frequencies with the experimental ones obtained from far-infrared reflectivity and Raman scattering measurements gives a reasonable agreement in most cases. A possible origin of the incommensurate phase transition was discussed on the basis of a coupling between low-lying <sub>2</sub> phonon branches. Using group-theory analysis and the calculated phonon dispersion branches, it is shown that the P2<sub>1</sub>/n11-P phase transition is very probably induced by the condensation of a phonon mode at the Brillouin zone boundary.
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