In this study, we have presented a systematic theoretical study about the electronic, magnetic and structural properties of the full-Heusler compound Fe₂CuSi based on first principles calculations. The L2₁-type structure with ferromagnetic configuration is determined to be the ground state. The calculated electronic band structures show metallic behavior for both spin direction and the obtained total magnetic moment of 2.48μB is mostly contributed from the two Fe atoms, which exhibit strong spin splitting effect as revealed from the partial densities of states. Moreover, both mechanical and dynamic stabilities have been accessed and confirmed for Fe₂CuSi under its equilibrium ground-state structure. Besides, multiple mechanical parameters have been calculated and they can provide valuable reference for its practical applications. Lastly, we also evaluate the tetragonal phase by introducing tetragonal strain of c∕a ratio and results show that the cubic phase maintains the lowest total energy throughout the whole studied strain range, even with additional±10% cell volume variations.

中文翻译：

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Full-Heusler 化合物 Fe2CuSi 的电学、磁学和相稳定性的第一性原理研究

在这项研究中，我们基于第一性原理计算对全赫斯勒化合物 Fe _{2 CuSi 的电子、磁性和结构特性进行了系统的理论研究。}具有铁磁构型的L2 ₁型结构被确定为基态。计算的电子能带结构显示了自旋方向和获得的总磁矩的金属行为2.48μB 主要来自两个 Fe 原子，从部分态密度中可以看出，它们表现出强烈的自旋分裂效应。_{此外，Fe 2} CuSi 在其平衡基态结构下的机械稳定性和动态稳定性都得到了证实。此外，还计算了多个力学参数，可为实际应用提供有价值的参考。最后，我们还通过引入四方应变来评估四方相C∕一种比率和结果表明，立方相在整个研究应变范围内保持最低的总能量，即使额外的±10%细胞体积变化。