In this paper, we investigate the structural, electronic and magnetic properties of CoFeCrZ ([Formula: see text], As,Sb) quaternary Heusler alloy, using the first-principles full potential linear muffin-tin orbital (FP-LMTO) method within the spin gradient generalized approximation (GGA) for the exchange and correlation potential. Our results demonstrate that in ferromagnetic phase, the all alloys CoFeCrZ are stable in type-1 configuration and are half-metallic ferromagnets (HMF) with gaps of 0.99[Formula: see text]eV, 0.57[Formula: see text]eV and 0.70[Formula: see text]Ev, respectively. The obtained negative formation energy shows that CoFeCrZ alloys have strong structural stability. The calculated total magnetic moment, [Formula: see text] for all alloys exhibit Slater-Pauling rule, [Formula: see text]. At zero pressure, the three alloys shown 100% spin-polarization at Fermi–level [Formula: see text] with high Curie temperatures [Formula: see text]. Our calculation indicate also that the half-metallicity and high magnetic moment of CoFeCrP, CoFeCrAs and CoFeCrSb are robust against the lattice compression (up to 7.80%, 5.40% and 11%, respectively). On the basis of these results, it is suggested that the CoFeCrZ Heusler could be suitable for spintronics devices applications.

中文翻译：

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CoFeCeZ (Z = P, As 和 Sb) 四元 Heusler 合金的结构、电子和磁性能的理论研究

在本文中，我们使用第一性原理全势线性松饼-锡轨道（FP-LMTO）方法研究了 CoFeCrZ（[公式：见正文]，As，Sb）四元 Heusler 合金的结构、电子和磁性能。交换和相关势的自旋梯度广义近似（GGA）。我们的结果表明，在铁磁相中，所有合金 CoFeCrZ 在 type-1 配置中都是稳定的，并且是半金属铁磁体 (HMF)，间隙为 0.99[公式：见文本]eV、0.57[公式：见文本]eV 和 0.70 【公式：见正文】分别为Ev。得到的负形成能表明CoFeCrZ合金具有很强的结构稳定性。所有合金的计算总磁矩 [公式：见文本] 都表现出 Slater-Pauling 规则，[公式：见文本]。在零压力下，这三种合金在高居里温度下显示出 100% 自旋极化在费米能级 [公式：见正文] [公式：见正文]。我们的计算还表明，CoFeCrP、CoFeCrAs 和 CoFeCrSb 的半金属性和高磁矩对晶格压缩具有鲁棒性（分别高达 7.80%、5.40% 和 11%）。基于这些结果，建议 CoFeCrZ Heusler 适用于自旋电子器件应用。