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Low lattice thermal conductivity of hydride‐based cubic antiperovskites A3HB (a = Li, Na; B = S, se, Te) with higher‐order anharmonicity correction

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.