Abstract In this research work, we have predicted the physical properties of CoFeZrGe and CoFeZrSb for the first time by utilizing first principle calculations based on density functional theory. The exchange-correlation potentials are treated within the generalized-gradient approximation of Perdew-Burke and Ernzerhof (GGA-PBE). The investigated equilibrium lattice parameters of CoFeCrSi are in agreement with available theoretical data and for CoFeZrZ(Z = Ge,Sb) are 6.0013 and 6.2546 A respectively. The calculated magnetic moments are 1.01 μ B / fu , 2 μ B / fu and 1 μ B / fu for CoFeZrZ(Z = Ge, Sb and Si) respectively, and agree with the Slater-Pauling rule, M t = Z t - 24 . The CoFeZrGe, CoFeZrSb and CoFeZrSi composites showed half-metallic behaviour with 100 % spin polarization at equilibrium lattice parameters with band gap of 0.43, 0.70 and 0.59 eV for GGA and an improved band gap of 0.86, 1.01 and 1.08 for GGA + U respectively. Elastic properties are also discussed in this paper and it is found that all the materials are mechanically stable and ductile in nature. The CoFeZrSi alloy is found to be stiffer than CoFeZrZ(Z = Ge and Sb) alloys. The Debye temperatures are predicted by using calculated elastic constants. Moreover, the volume heat capacities ( C v ) are investigated by utilizing the quasi-harmonic Debye model.

中文翻译：

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钴基等原子四元赫斯勒合金的结构、电子、磁性、弹性和热性能

摘要 在本研究工作中，我们利用基于密度泛函理论的第一性原理计算，首次预测了CoFeZrGe和CoFeZrSb的物理性质。交换相关电位在 Perdew-Burke 和 Ernzerhof (GGA-PBE) 的广义梯度近似内处理。研究的 CoFeCrSi 的平衡晶格参数与可用的理论数据一致，CoFeZrZ(Z = Ge,Sb) 的平衡晶格参数分别为 6.0013 和 6.2546 A。CoFeZrZ(Z = Ge、Sb 和 Si) 的计算磁矩分别为 1.01 μ B / fu 、2 μ B / fu 和 1 μ B / fu，与 Slater-Pauling 规则一致，M t = Z t - 24 . CoFeZrGe、CoFeZrSb 和 CoFeZrSi 复合材料在带隙为 0.43、0.70 和 0 的平衡晶格参数下显示出具有 100% 自旋极化的半金属行为。GGA 为 59 eV，GGA + U 的带隙分别为 0.86、1.01 和 1.08。本文还讨论了弹性特性，发现所有材料本质上都具有机械稳定性和延展性。发现 CoFeZrSi 合金比 CoFeZrZ(Z = Ge 和 Sb) 合金更硬。德拜温度是通过使用计算出的弹性常数来预测的。此外，利用准谐波德拜模型研究了体积热容量 (C v )。德拜温度是通过使用计算出的弹性常数来预测的。此外，利用准谐波德拜模型研究了体积热容量 (C v )。德拜温度是通过使用计算出的弹性常数来预测的。此外，利用准谐波德拜模型研究了体积热容量 (C v )。