Abstract
Abstract Results of a quasi-harmonic calculation of the normal mode frequencies, mode-Gruneisen parameters, the coefficient of thermal expansion α, the heat capacity Cp, and the macroscopic Gruneisen function γ(itT) for CsBr and CsI are presented. Very good agreement with the experimental results for α and Cp is obtained. A self-consistent procedure is used to parametrize the models so that some often neglected vibrational and configuration-dependent effects can be accounted for. Predictions are made for the values that the potential energy derivatives and the elastic constants would have in the absence of vibrational motion.
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