The electronic structures, magnetic properties and mechanical stability of three configurations of a promising half-metallic quaternary Heusler compound CoMnVTe were systematically and comprehensively studied by the first-principle calculations. The results show that type-I and type-II configurations present half-metallic behavior with 100% spin polarization. Especially the type-I configuration has the most stable structure among these three configurations. The type-I, type-II configurations can maintain the half-metallic character within the lattice constant 5.47–6.12 A and 5.82–6.23 A, respectively. Anisotropy factor and three-dimensional (3D) Young’s modulus indicate that these three configurations of CoMnVTe compound are anisotropic. The type-I and type-II configurations own stable mechanical properties in some and all half-metallic lattice constant regions, respectively. The test results of strong correlation correction show that the U value has a visible effect on the half-metallic properties of the title compound. The (001)@VTe and (111)@V surfaces of type-I configuration also have half-metallic properties. The robust half-metallic properties and mechanical stability make the quaternary Heusler compound CoMnVTe a promising candidate for spintronic devices.

中文翻译：

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半金属四元 Heusler CoMnVTe 的电子结构、磁性和机械稳定性

通过第一性原理计算，系统而全面地研究了一种有前途的半金属四元 Heusler 化合物 CoMnVTe 的三种构型的电子结构、磁性能和机械稳定性。结果表明，I 型和 II 型构型呈现出具有 100% 自旋极化的半金属行为。尤其是I型构型在这三种构型中结构最稳定。I 型、II 型配置可以分别在晶格常数 5.47–6.12 A 和 5.82–6.23 A 内保持半金属特性。各向异性因子和三维 (3D) 杨氏模量表明 CoMnVTe 化合物的这三种构型是各向异性的。I 型和 II 型构型分别在部分和所有半金属晶格常数区具有稳定的机械性能。强相关校正的测试结果表明，U值对标题化合物的半金属性质有明显影响。I 型结构的 (001)@VTe 和 (111)@V 表面也具有半金属特性。强大的半金属特性和机械稳定性使四元 Heusler 化合物 CoMnVTe 成为自旋电子器件的有希望的候选者。