Modern manufacturing is primarily focused on providing things that are accessible, environmentally conscious, and energy efficient. An effort has been made herein to investigate the compounds that meet these requirements. The full‐potential linearized augmented plane wave method, in Wien2k code, is used to examine the structural, vibrational, mechanical, and transport properties of XVIn (X = Pd, Pt) half‐Heusler compounds. The generalized gradient approximation is used for structural optimization. The computed lattice constants are consistent with earlier theoretical and experimental results. The XVIn (X = Pd, Pt) investigation reveals that the material is inherently ductile and mechanically stable. It is found that XVIn (X = Pd, Pt) has a direct bandgap and a semiconducting property. The modified Becke–Johnson exchange approximation yields bandgap magnitudes of 0.25 and 0.55 eV for PdVIn and PtVIn, respectively. The Boltzmann transport offered by the BoltzTrap software is used to explore thermoelectric characteristics. The values of figure of merit (ZT) obtained for XVIn (X = Pd, Pt) compounds are very close to unity in the chemical potential range from −0.15 to 0.15 eV, indicating that they can be used to make thermoelectric devices with the maximum possible efficiency.

中文翻译：

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通过密度泛函理论计算检验新型 Half-Heusler XVIn (X = Pd, Pt) 的振动、机械、热电特性和稳定性

现代制造业主要致力于提供易于获取、环保且节能的产品。本文已努力研究满足这些要求的化合物。Wien2k 代码中的全势线性化增强平面波方法用于检查 XVIn 的结构、振动、机械和传输特性（X= Pd, Pt) 半赫斯勒化合物。广义梯度近似用于结构优化。计算出的晶格常数与早期的理论和实验结果一致。XVIn (X= Pd, Pt) 研究表明该材料具有固有的延展性和机械稳定性。发现 XVIn (X= Pd, Pt) 具有直接带隙和半导体特性。修正后的 Becke-Johnson 交换近似对 PdVIn 和 PtVIn 的带隙大小分别为 0.25 和 0.55 eV。BoltzTrap 软件提供的玻尔兹曼输运用于探索热电特性。XVIn 获得的品质因数 (ZT) 值 (X= Pd, Pt)化合物在-0.15至0.15 eV的化学势范围内非常接近统一，这表明它们可用于制造具有最大可能效率的热电器件。