Theoretical study of the thermal characteristics of clathrates induced by symmetry breaking

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The clathrate compounds with guest ions in networked cages show drastic differences in the thermal property, depending on the existence of off-centered guest ions especially. In this research, the relation between the glass-like feature of the clathrates with off-centered guest ions and the rattling phonon arising from the off-centered ones is revealed by investigating the calculated excitation spectra of the rattling phonon.