Es. Ferrari et al., Interatomic potential parameters for potassium tetrachlorozincate and their application to modelling its phase transformations, ACT CRYST A, 57, 2001, pp. 264-271
An empirical fitting procedure is applied to derive interatomic potential p
arameters for a model phase transition system, namely potassium tetrachloro
zincate (K2ZnCl4). The derived potential is found to reliably model the kno
wn crystallographic structure for the ferroelectric and paraelectric phases
of this compound. Potential transferability is demonstrated by applying th
e parameters derived to the optimization of the known molecular structure f
or a similar inorganic system (rubidium tetrachlorozincate).