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Herein, an unprecedentedly high thermoelectric figure of merit (ZT) in full‐Heusler compounds of Ba2AuX (X = As, Sb, and Bi) is predicted by performing first‐principles calculations combined with parameter‐free Boltzmann transport equations. It is found that the ZT can reach up to 5 and 3 at 800 K in n‐ and p‐type systems, respectively, and can be as high as 1.7 and 1.0 at room temperature. The high...
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