Abstract
An extended three-body force shell model (ETSM) has been developed for the description of lattice mechanical and anharmonic properties of orientationally disordered materials, like CsCN, by incorporating the effect of coupling between the translational modes and the orientations of cyanide (CN−) molecules in the framework of the original TSM. This ETSM is a more realistic model as it includes the three-body and van der Waals interactions which have quantum mechanical origin and play a vital role in the prediction of Cauchy discrepancy and associated properties of molecular and ionic crystals. We have applied this ETSM, for the first time, to caesium cyanide (CsCN) and successfully predicted its phonon-dispersion, anharmonic and dielectric properties.
Published Version
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