Impact of rattlers on thermal conductivity of a thermoelectric clathrate: a first-principles study

Physical Review Letters
Terumasa TadanoShinji Tsuneyuki

Abstract

We investigate the role of rattling guest atoms on the lattice thermal conductivity of a type-I clathrate Ba_{8}Ga_{16}Ge_{30} by first-principles lattice dynamics. Comparing phonon properties of filled and empty clathrates, we show that rattlers cause tenfold reductions in the relaxation time of phonons by increasing the phonon-phonon scattering probability. Contrary to the resonant scattering scenario, the reduction in the relaxation time occurs in a wide frequency range, which is crucial for explaining the unusually low thermal conductivities of clathrates. We also find that the impact of rattlers on the group velocity of phonons is secondary because the flattening of phonon dispersion occurs only in a limited phase space in the Brillouin zone.

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Citations

Aug 9, 2016·The Journal of Chemical Physics·Ali A Sirusi, Joseph H Ross
Jan 13, 2017·Physical Chemistry Chemical Physics : PCCP·Robert L González-Romero, A Antonelli
Oct 20, 2015·Physical Chemistry Chemical Physics : PCCP·Yasumitsu Suzuki, Hisao Nakamura
Feb 6, 2018·Advanced Materials·Zhiwei ChenYanzhong Pei
May 17, 2018·Physical Chemistry Chemical Physics : PCCP·Selma SassiMichael Marek Koza
Jun 26, 2015·Physical Chemistry Chemical Physics : PCCP·Y BouyrieB Lenoir
Sep 14, 2018·Physical Chemistry Chemical Physics : PCCP·Jia-Yue Yang, Ming Hu
Dec 18, 2018·Physical Chemistry Chemical Physics : PCCP·Xiuxian YangSheng Meng
Feb 1, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Jiong YangWenqing Zhang
Aug 6, 2016·Physical Review Letters·Jiangang HeChris Wolverton
Nov 17, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·C CandolfiF Steglich
Jul 1, 2017·Dalton Transactions : an International Journal of Inorganic Chemistry·V V NovikovA V Shevelkov
Sep 10, 2017·Nature Communications·Pierre-François LoryMarc de Boissieu
Aug 17, 2020·Physical Review Letters·Johan KlarbringSergei I Simak
Feb 23, 2019·Nature Communications·M S IkedaS Paschen
Oct 31, 2018·Nature Communications·Aditya SoodKenneth E Goodson
Jan 3, 2018·Physical Chemistry Chemical Physics : PCCP·Robert L González-RomeroJuan J Meléndez
Jan 30, 2020·ACS Applied Materials & Interfaces·Ady SuwardiKedar Hippalgaonkar
Dec 6, 2019·Journal of the American Chemical Society·Moinak DuttaKanishka Biswas
Dec 28, 2018·Inorganic Chemistry·Christopher J PerezSusan M Kauzlarich
Nov 6, 2018·ACS Applied Materials & Interfaces·Zhibin GaoJie Ren
Jan 28, 2020·ACS Applied Materials & Interfaces·Madhubanti Mukherjee, Abhishek K Singh

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