Abstract Mg-rich intermetallic NdNiMg5 in orthorhombic phase with space group Cmcm (No. 63) has been studied theoretically using hybrid functional (HF–B3PW91) within the frame work of density functional theory (DFT). The calculated structural parameters and geometries are found in good agreement with the experiments. The electronic properties of the material reveal the metallic nature. Nd 4f-states splitting show that A2, y[t1] and z[t1] contributed in the valence band; x[t1], ksi[t2] and eta[t2] in conduction band; where zeta[t1] state completely lay at the Fermi level make the compound metallic. The electrical properties show that the material has significant conductivity above the room temperature. The stable magnetic phase of the compound is optimized which show that the material is stable in G-type antiferromagnetic (AFM) phase and Nd–Ni direct magnetic exchange interactions are involved. The calculated effective magnetic moments of Nd is 3.70 μB per unit cell. The post-DFT calculations also confirm the AFM phase of the compound with Neel temperature (TN) = 25 K and Curie-Weiss constant (θ) = −23 K. Based on the above physical properties it is expected that this intermetallic could be used in spin valve and magnetic memory devices.

中文翻译：

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基于混合密度泛函理论的富镁金属间化合物 NdNiMg5 的电子结构和磁性能

摘要 在密度泛函理论 (DFT) 的框架内，使用杂化泛函 (HF-B3PW91) 从理论上研究了空间群 Cmcm (No. 63) 正交相的富镁金属间化合物 NdNiMg5。计算出的结构参数和几何形状与实验非常吻合。材料的电子特性揭示了金属性质。Nd 4f 态分裂表明 A2、y[t1] 和 z[t1] 对价带有贡献；导带中的 x[t1]、ksi[t2] 和 eta[t2]；其中 zeta[t1] 态完全位于费米能级，使化合物成为金属。电性能表明，该材料在室温以上具有显着的导电性。优化了化合物的稳定磁相，表明该材料在 G 型反铁磁 (AFM) 相中是稳定的，并且涉及 Nd-Ni 直接磁交换相互作用。计算出的 Nd 的有效磁矩为每个晶胞 3.70 μB。DFT 后计算还证实了化合物的 AFM 相，尼尔温度 (TN) = 25 K，居里-魏斯常数 (θ) = -23 K。基于上述物理性质，预计可以使用这种金属间化合物在自旋阀和磁存储器件中。