Transport and thermodynamic properties under anharmonic motion in type-I Ba 8 Ga 16 Sn 30 clathrate

Xiang Zheng, Sergio Y. Rodriguez, Laziz Saribaev, and Joseph H. Ross, Jr.

Phys. Rev. B 85, 214304 (2012)

Anharmonic guest atom oscillation has direct connection to the thermal transport and thermoelectric behavior of type-I Ba8Ga16Sn30 clathrates. This behavior can be observed through several physical properties, with for example the heat capacity providing a measure of the overall excitation level structure. Localized anharmonic excitations also influence the low-temperature resistivity, as we show in this paper. By combining heat capacity, transport measurements, and our previous NMR relaxation results, we address the distribution of local oscillators in this material, as well as the shape of the confining potential and the excitation energies for Ba(2) ions in the cages. We also compare to the soft-potential model and other models used for similar systems. The results show good agreement between the previously deduced anharmonic rattler potential and experimental data.

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