ArticleRSC advances2024
Effects of isotropic strain on the structure and transport properties of half-Heusler alloy BiBaK: a first-principles investigation.
Article in RSC advances, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Ultra low thermal conductivity, giant figure of merit of 1.61, and high absorption in CsKTiClRSC advances · 2026Article
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Abstract
In this study, using density functional and Boltzmann transport theories, we systematically investigated the effects of tensile and compressive strains on the elastic properties, phonon dispersion relation, electronic structure, and transport properties of the half-Heusler compound BiBaK. We calculated the elastic constants and phonon dispersion curves for BiBaK, which demonstrated its mechanical and thermodynamic stability, respectively, under different isotropic strains. Further, calculations showed that the electronic structure and energy bandgap of BiBaK changed with the application of isotropic strain. A high power factor and low thermal conductivity are key to improving the performance of thermoelectric materials. The figure of merit of BiBaK is 0.6 when it is unstrained and reaches a maximum value of 0.93 at -9% compressive strain and a temperature of 1200 K, indicating that under isotropic compressive strain, BiBaK compounds are efficient thermoelectric materials for high-temperature applications.
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