Low lattice thermal conductivity of hydride-based cubic antiperovskites A3HB (a = Li, Na; B = S, se, Te) with higher-order anharmonicity correction
Yanan Xiao
Department of Physics, Yantai University, Yantai, People's Republic of China
Search for more papers by this authorPengfei Sui
Department of Physics, Yantai University, Yantai, People's Republic of China
Search for more papers by this authorYinchang Zhao
Department of Physics, Yantai University, Yantai, People's Republic of China
Search for more papers by this authorJun Ni
Department of Physics, Tsinghua University, Beijing, People's Republic of China
Search for more papers by this authorSheng Meng
Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing, People's Republic of China
Collaborative Innovation Center of Quantum Matter, Beijing, People's Republic of China
Search for more papers by this authorCorresponding Author
Zhenhong Dai
Department of Physics, Yantai University, Yantai, People's Republic of China
Correspondence
Zhenhong Dai, Department of Physics, Yantai University, Yantai 264005, People's Republic of China.
Email: [email protected]
Search for more papers by this authorYanan Xiao
Department of Physics, Yantai University, Yantai, People's Republic of China
Search for more papers by this authorPengfei Sui
Department of Physics, Yantai University, Yantai, People's Republic of China
Search for more papers by this authorYinchang Zhao
Department of Physics, Yantai University, Yantai, People's Republic of China
Search for more papers by this authorJun Ni
Department of Physics, Tsinghua University, Beijing, People's Republic of China
Search for more papers by this authorSheng Meng
Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing, People's Republic of China
Collaborative Innovation Center of Quantum Matter, Beijing, People's Republic of China
Search for more papers by this authorCorresponding Author
Zhenhong Dai
Department of Physics, Yantai University, Yantai, People's Republic of China
Correspondence
Zhenhong Dai, Department of Physics, Yantai University, Yantai 264005, People's Republic of China.
Email: [email protected]
Search for more papers by this authorFunding information: National Natural Science Foundation of China, Grant/Award Numbers: 11974302, 12174327
Summary
Quartic anharmonicity is of vital significance in accurately determining thermal conductivity (κL). Here, using first-principles calculation method combined with Boltzmann transport equation (BTE), compressive sensing techniques and self-consistent phonon (SCP) theory, we investigate the heat transport properties of five hydride-based cubic antiperovskites A3HB (A = Li, Na; B = S, Se, Te) with the inclusion of scattering rates and phonon frequency shifts induced by quartic anharmonicity, which do not contain orthorhombic Na3HS. It is worth noting that only the values of κL obtained by SCP theory are valid for Li3HS and Na3HS, because there is imaginary frequency in HA phonon mode, which makes the conventional calculation of BTE invalid. We also find that quartic anharmonicity is important to capture the reasonable temperature dependence of the κL, while only taking phonon frequency shifts (4 ph scattering processes) into account will result in weaker (stronger) temperature dependence. The calculated κL based SCP theory exhibits a remarkably low value at 300 K, which indicates that the cubic antiperovskites A3HB (A = Li, Na; B = S, Se, Te) are potential thermoelectric materials.
CONFLICT OF INTEREST
The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
Open Research
DATA AVAILABILITY STATEMENT
The data that support the findings of this study are available from the corresponding author upon reasonable request.
Supporting Information
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