Abstract Structural stability, half-metallicity, magnetism and elastic properties of the Mn2CoP and Mn2CoAs full-Heusler compounds are investigated using the density functional theory (DFT). Materials crystallize in the inverse Heusler structure with confirmed thermodynamic, structural and dynamical stabilities. Band structures show the half-metallicity of materials, with metallic spin-up channel and semiconductor spin-dn channel. Obtained ferromagnetic and spin-flip gaps are 0.965(1.174) and 0.311(0.113) eV, respectively, when X atom is P(As). A total magnetic moment of 4 ( μ B ) is obtained, being produced mainly by the Mn(3d)-Co(3d) interactions. Strain effect on the electronic and magnetic properties is also examined. Results suggest the promising spintronic applicability of materials studied here. Elastic properties calculations indicate that these compounds are mechanically stable and elastically ductile, where the former is more resistant than the later.

中文翻译：

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用于自旋电子应用的 Mn2CoX（X = P 和 As）全赫斯勒化合物：半金属性和弹性特性

摘要 使用密度泛函理论 (DFT) 研究了 Mn2CoP 和 Mn2CoAs 全赫斯勒化合物的结构稳定性、半金属性、磁性和弹性性能。材料在逆赫斯勒结构中结晶，具有确认的热力学、结构和动力学稳定性。能带结构显示材料的半金属性，具有金属自旋通道和半导体自旋通道。当 X 原子为 P(As) 时，获得的铁磁和自旋翻转间隙分别为 0.965(1.174) 和 0.311(0.113) eV。获得了 4 ( μ B ) 的总磁矩，主要由 Mn(3d)-Co(3d) 相互作用产生。还检查了对电子和磁特性的应变效应。结果表明，这里研究的材料具有良好的自旋电子适用性。