The structural, electronic, elastic, thermodynamic and thermoelectric properties of RhTaZ (Z = Si, Ge and Sn) half-Heusler materials have been studied using density functional theory. We have found that the compounds studied can be experimentally synthesized. Also, RhTaZ (Z = Si, Ge and Sn) alloys exhibit a semiconductor behavior following the Slater–Pauling rule. The elastic properties calculated confirm that our compounds are mechanically stable. Using Debye’s quasi-harmonic model, the thermodynamic properties of these half-Heusler alloys were investigated. For the study of thermoelectric properties, the semi-classical Boltzmann theory, as implemented in the BoltzTraP code, has been used. The high values obtained from the figure of merit for RhTaZ (Z = Si, Ge and Sn) compounds suggest that they are promising candidates for thermoelectric applications at low and high temperatures.

中文翻译：

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用于热电应用的三元半导体半赫斯勒 RhTaZ（Z = Si、Ge 和 Sn）的理论研究

已经使用密度泛函理论研究了 RhTaZ（Z = Si、Ge 和 Sn）半赫斯勒材料的结构、电子、弹性、热力学和热电特性。我们发现所研究的化合物可以通过实验合成。此外，RhTaZ（Z = Si、Ge 和 Sn）合金表现出遵循 Slater-Pauling 规则的半导体行为。计算的弹性性能证实我们的化合物是机械稳定的。使用德拜的准谐波模型，研究了这些半赫斯勒合金的热力学性质。对于热电特性的研究，使用了在 BoltzTraP 代码中实现的半经典玻尔兹曼理论。从 RhTaZ 的品质因数获得的高值（Z = Si，