In this study, the electronic structures and magnetic and elastic properties of Cr ₂ FeZ (Z = Sb, As) Heusler alloys were investigated through density functional theory calculations, which uses the generalized gradient approximation for the exchange-correlation functional included in the CASTEP software package. The results revealed that the Cr ₂ FeSb and Cr ₂ FeAs alloys successfully formed stable Hg ₂ CuTi-type structures at finite temperatures. The ground-state properties of the stable structures were calculated, including lattice parameters, magnetic moments, and bulk moduli. The Cr ₂ FeSb and Cr ₂ FeAs alloys exhibited nearly half-metallic properties and high spin-polarization levels and thus can be used as half-metal/ferromagnetic metal (HM-FM) materials.

中文翻译：

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Cr2FeZ (Z = Sb, As) Heusler 合金的电子、磁性和弹性特性：第一性原理研究

在本研究中， 通过密度泛函理论计算研究了 Cr ₂ FeZ (Z = Sb, As) Heusler 合金的电子结构和磁性和弹性性能 ，该计算使用 CASTEP 软件中包含的交换相关函数的广义梯度近似包裹。结果表明，Cr ₂ FeSb 和Cr ₂ FeAs 合金 在有限温度下成功地形成了稳定的Hg ₂ CuTi 型结构。计算了稳定结构的基态特性，包括晶格参数、磁矩和体积模量。Cr ₂ FeSb 和 Cr ₂ FeAs 合金表现出近乎半金属的特性和高自旋极化水平，因此可用作半金属/铁磁金属 (HM-FM) 材料。