Lattice-dynamical calculations of the thermodynamic properties of CsBr and CsI

Results of a quasi-harmonic calculation of the normal mode frequencies, mode-Grüneisen parameters, the coefficient of thermal expansion α, the heat capacity C_p, and the macroscopic Grüneisen function γ(itT) for CsBr and CsI are presented. Very good agreement with the experimental results for α and C_p 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.