2 results match your criteria: "Henan Normal University Xinxiang 453007 China wangtao@htu.cn.[Affiliation]"
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.
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- The study employs an advanced linearization enhanced plane wave method in density functional theory to explore the mechanical and thermoelectric properties of half-Heusler compounds RhBiX (where X = Ti, Zr, Hf) for the first time.
- RhBiTi and RhBiZr are identified as indirect semiconductors with bandgap energies of 0.89 eV and 1.06 eV, respectively, while RhBiHf is a direct bandgap semiconductor with a lower bandgap energy of 0.33 eV.
- The analysis of thermoelectric parameters shows that at 300 K, the lattice thermal conductivities of these materials are low, and their figure of merit values peak