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Neutron and X-ray total scattering study on superionic thermoelectric AgCrSe$$_{2}$$

Li, B.; Feygenson, M.*; 尾原 幸治*; Zhang, Q.*; Vaknin, D.*; 山田 武*; Miao, P.*; 神山 崇*; 川北 至信

Li, B.; Feygenson, M.*; Ohara, Koji*; Zhang, Q.*; Vaknin, D.*; Yamada, Takeshi*; Miao, P.*; Kamiyama, Takashi*; Kawakita, Yukinobu

Very recently, superionic AgCrSe$$_{2}$$ was reported as a new thermoelectric material because of its record-low thermal conductivity. To understand the origin of such low thermal conductivity, we measured the powder sample of AgCrSe$$_{2}$$ at NOMAD of Spallation Neutron Source and BL04B2 of SPring-8. The diffraction data and pair distribution functions were obtained as a function of temperature from both neutron and X-ray experiments. In this presentation, I will report the crystal structure and local structure of this compound. This compound undergoes a second-order transition at 170$$^{circ}$$C from R-3m to R3m and can be described by 2D Ising model. The lattice constant c and Debye-Waller factor U11 of Ag exhibit significant change at the transition. The weaker Ag-Se bonding is seen from the pair distribution functions above this transition. At the same time, the pair distribution function beyond $$sim$$ 80 Angstrom becomes very different above this transition. This implies there is mesoscale inhomogenousity and might be related to the low thermal conductivity.

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