Significance of Off-Center Rattling for Emerging Low-lying THz Modes in type-I Clathrates

Details Significance of Off-Center Rattling for Emerging Low-lying THz Modes in type-I Clathrates Significance of Off-Center Rattling for Emerging Low-lying THz Modes in type-I Clathrates

2011-03-08

arxiv.org/abs/1103.1441v2

J. Phys. Soc. Jpn., Vol.80, 104604 (2011)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1143/JPSJ.80.104604

We show that the distinct differences of low-lying THz-frequency dynamics between type-I clathrates with on-center and off-center guest ions naturally follow from a theoretical model taking into account essential features of the dynamics of rattling guest ions. Our model analysis demonstrates the drastic change from the conventional dynamics shown by on-center systems to the peculiar dynamics of off-center systems in a unified manner. We claim that glass-like plateau thermal conductivities observed for off-center systems stem from the flattening of acoustic phonon dispersion in the regime |k|<|G|/4. The mechanism is applicable to other systems such as glasses or relaxers.

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