A suitable semiconductor adds a significant advantage to the technology industry, and the need for better, available, and tunable materials is insatiable. Of the various materials in use as semiconductor devices, the half-Heusler alloys have proved to be promising premised on the possibilities of tuning the various properties to meet the desired demand. In this work, we have investigated the structural, electronic, elastic, mechanical, thermodynamic, and phonon properties of FeVAs and NiVGa half-Heusler alloys. The alloys have 18-valence electrons, and they obey the Slater–Pauling rule. They both belong to the C1 b face-centered cubic crystal structure and exhibit indirect bandgap. The negative formation energy shows that experimental fabrication can be attempted; it also confirms the stability of the structures. The elastic properties obey the stability criteria set by Born and Huang and are, therefore, stable. We analyzed the mechanical strength of the alloys, and Fe...

中文翻译：

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新型18价电子XVZ（X = Fe，Ni，Z = Ga，As）半霍斯勒半导体的结构，机械和热力学稳定性的基本原理预测

合适的半导体为技术行业带来了显着的优势，并且无法满足人们对更好，更易使用和可调材料的需求。在用作半导体器件的各种材料中，基于调节各种性能以满足所需需求的可能性，证明了半霍斯勒合金是有前途的。在这项工作中，我们研究了FeVAs和NiVGa半霍斯勒合金的结构，电子，弹性，机械，热力学和声子性能。合金具有18价电子，它们遵守Slater-Pauling规则。它们都属于C1b面心立方晶体结构，并表现出间接带隙。负形成能表明可以尝试进行实验制造。它也证实了结构的稳定性。弹性性能符合Born和Huang设定的稳定性标准，因此是稳定的。我们分析了合金的机械强度，以及铁...