This work presents ab initio study of the structural, electronic, magnetic and mechanical properties of Fe2NiAl[Formula: see text]Gax Heusler compounds with variable concentrations ([Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text] and [Formula: see text]) of Ga. Calculations have performed using the full-potential linearized augmented plane waves (FP-LAPW) method within generalized gradient approximation Perdew–Burke–Ernzerhof (GGA-PBE) formalism in order to describe the exchange–correlation potential. The obtained results showed that the equilibrium parameter values are in good agreement with the available experimental results. In the study of the electronic properties, band structure analysis indicated that all of our compounds have metallic behavior. The calculated total magnetic moments of our Heusler alloys are in line with the Slater–Pauling rule, and they agreed with the results of previous studies. For mechanical properties, shear modulus, Young’s modulus, elastic constants, Poisson’s ratio and shear anisotropy factor have studied. Their obtained values reveal that these compounds are mechanically and dynamically stable.

中文翻译：

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从头开始研究 Fe2NiAl1−xGax 新型 Heusler 合金的结构、电子、磁性和机械性能

这项工作从头开始研究了 Fe 的结构、电子、磁性和机械性能2NiAl[分子式：见正文]GaXGa的不同浓度的Heusler化合物（[公式：见正文]、[公式：见正文]、[公式：见正文]、[公式：见正文]和[公式：见正文]）。 - 广义梯度近似 Perdew-Burke-Ernzerhof (GGA-PBE) 形式中的势线性化增强平面波 (FP-LAPW) 方法，以描述交换相关势。所得结果表明，平衡参数值与现有实验结果吻合良好。在电子性质的研究中，能带结构分析表明我们所有的化合物都具有金属行为。我们计算的 Heusler 合金的总磁矩符合 Slater-Pauling 规则，并且与之前的研究结果一致。对于机械性能，研究了剪切模量、杨氏模量、弹性常数、泊松比和剪切各向异性因子。他们获得的值表明这些化合物是机械和动态稳定的。