In this study, we have systematically investigated the electronic structures, magnetic and elastic properties of the full-Heusler compounds Cr_2-x Fe _x MnSi (, 1, and 2) by density functional theory calculations using the CASTEP with the generalized gradient approximation for the exchange-correlation functional. Our calculation results show that the Cr₂MnSi, CrFeMnSi and Fe₂MnSi alloys exhibit excellent half-metallic materials, and half-metallic band gap will be larger as the number of Fe atoms increases. The magnetism originates from the spin contribution of Cr-, Fe- and Mn-d orbital electrons and the strong hybridization between them. The total magnetic moment of Cr_2-x Fe _x MnSi (, 1, and 2) remains an integer value when the lattice parameter is changed within a narrow range, and the range will be larger as the number of Fe atoms increases. Investigation of elastic properties shows that the Cr_2-x Fe _x MnSi (, 1, and 2) alloys are ductile and anisotropic materials.

在这项研究中，我们使用 CASTEP 和广义梯度近似，通过密度泛函理论计算，系统地研究了全赫斯勒化合物 Cr _{2- x} Fe _x MnSi ( , 1, 和 2)的电子结构、磁性和弹性特性。交换相关泛函。计算结果表明，Cr ₂ MnSi、CrFeMnSi和Fe ₂ MnSi合金表现出优异的半金属材料，随着Fe原子数的增加，半金属带隙会变大。磁性源于Cr-、Fe-和Mn- d轨道电子的自旋贡献以及它们之间的强杂化。Cr _2-的总磁矩 _x Fe _x MnSi (, 1, 2) 晶格参数在较窄范围内变化时保持整数值，随着Fe原子数的增加，变化范围会变大。弹性性能研究表明，Cr _{2- x} Fe _x MnSi (、1 和 2) 合金是延展性和各向异性材料。