The structural, elastic, electronic, magnetic and thermodynamic properties of Co₂TaGa full-Heusler alloy are investigated using density functional theory-based full-potential linearized augmented plane waves method. Our results present Co₂TaGa full-Heusler in CuHg₂Ti-type structure FM phase that is mechanically and dynamically stable at pressure. The negative formation energy of Co₂TaGa is −1.516 eV that can be synthesized experimentally. The electronic properties of 3d transition metal-based full-Heusler compound Co₂TaGa are calculated within Perdew–Burke–Ernzerhof generalized gradient approximation. Co₂TaGa is predicted to be half-metallic ferrimagnet with an indirect band gap and 100% spin polarization. The calculated total magnetic moment is 2 μ_B, which is mainly determined by Co partial moment, and total spin magnetic moment is in conformity with Slater–Pauling rule Mt that gives a simple function of valence electrons number, Zt, formulated as Mt = Zt − 18.

中文翻译：

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研究新型多功能全赫斯勒合金Co 2 TaGa的磁和热力学性质的第一性原理计算

利用基于密度泛函理论的全势线性化增强平面波方法研究了Co ₂ TaGa全霍斯勒合金的结构，弹性，电子，磁和热力学性质。我们的研究结果表明，CuHg ₂ Ti型结构FM相中的Co ₂ TaGa完全Heusler在压力下机械和动态稳定。可以通过实验合成的Co ₂ TaGa的负形成能为-1.516 eV。在Perdew-Burke-Ernzerhof广义梯度逼近中计算了3d过渡金属基全Heusler化合物Co ₂ TaGa的电子性质。钴₂预计TaGa是具有间接带隙和100％自旋极化的半金属铁氧体。所计算的总磁矩为2μ_乙，这主要是由CO分时刻确定，并且总自旋磁矩与斯莱特-鲍林规则山给出的价电子数目，ZT，配制为MT = ZT一个简单的功能整合− 18。