Study of cohesion and thermodynamical properties of fluorite-type AB2 crystals

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Abstract
A study of the cohesion and thermodynamic properties of fluorite‐type AB2 crystals has been carried out by means of an interionic potential, which consists of the long‐range Coulomb interactions and short‐range overlap repulsion and van der Waals (vdW) dipole–dipole and dipole–quadrupole interactions. The vdW coefficients have been evaluated from the Slater–Kirkwood variational method. The effect of second‐neighbor overlap repulsion is incorporated via the Hafemeister and Flygare approach. The calculations of cohesive energy, Debye temperature, Grüneisen constant, thermal expansion coefficients, molecular force constant, reststrahl frequency, compressibility, and its pressure and temperature derivatives have been performed for ten solids. The agreement between theoretical and experimental results is generally good.