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The thermal expansion behavior of metal fluorides can be tuned by choosingappropriate metal cation. We present ab-initio lattice dynamical studies on themetal fluorides (CaZrF6, MgZrF6 and SrZrF6) and identify the anharmonic phononmodes responsible for the negative thermal expansion in these materials. Thesephonons involve ZrF6 polyhedral rotational motion, which leads to largetransverse amplitude of the vibrations of the fluorine atom in the Zr-F-Zrbond. The compounds with larger anisotropy in the thermal amplitude of thefluorine atoms show larger NTE behaviour. This has enabled to understand thelarge variation in thermal expansion behaviour of these compounds at hightemperature. The calculations also predict decrease of the frequency of theseanharmonic phonons with increasing temperature.

Negative Thermal Expansion Behaviour in MZrF6 (M=Ca, Mg, Sr): Ab-initio Lattice Dynamical Studies