Abstract
AbstractA unified study of the different lattice mechanical properties of the three fluorites CaF2, SrF2, and BaF2 is presented, using a semi‐microscopic model and a single set of parameters. The cohesive energy, elastic constants, dielectric constants, and phonon dispersion curves are calculated. The temperature dependence of the phonon frequencies is estimated from a simple quasi‐harmonic approach which indicated softening of a 〈100〉 zone boundary phonon mode which may lead to the diffuse transition to the superionic state.
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