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We investigate detailed lattice dynamics of copper halides CuX (X=Cl, Br, I)using neutron inelastic scattering measurements and ab-initio calculationsaimed at a comparative study of their thermal expansion behavior. We identifythe low energy phonons which soften with pressure and are responsible fornegative thermal expansion. The eigenvector analysis of these modes suggeststhat softening of the transverse-acoustic modes would lead to NTE in thesecompounds. The calculations are in very good agreement with our measurements ofphonon spectra and thermal expansion behavior as reported in the literature.Our calculations at high pressure further reveal that large difference innegative thermal expansion behavior in these compounds is associated with thedifference of the unit cell volume.

Investigating Anomalous Thermal Expansion of Copper Halides by Inelastic Neutron Scattering and Ab-inito Phonon Calculations