Inter-cation interaction in partial dynamic structure factors S ξη(k,ω) and electrical properties of molten AgI–RbI system

Abstract

Phonon propagation in molten RbAg4I5 is discussed based on the partial dynamic structure factors S ξη( k ,ω), which are obtaisned by molecular dynamics (MD) simulation using pair potentials considering the effect of polarisability of ions. The longitudinal acoustic (LA) and transverse acoustic (TA) modes have been observed in molten RbAg4I5, which are found to be propagated mainly by the different ions: LA mode by I ions and TA mode by Ag ions. The origin of the TA phonon mode is attributed to the cation–cation interaction. The electrical properties, the electron density of states, the band structure, etc., are also examined by ab initio calculation. The hybridisation of electronic states between ions is enhanced by the existence of Rb ion.