Magnetic phase stability and electronic properties of Gd-doped Mg2X ([Formula: see text], Ge and Sn) were investigated by first-principle calculations based on density functional theory. The present calculations were performed using the Generalized Gradient Approximation (PBE-GGA) and the modified Becke–Johnson (mBJ-GGA). The 4[Formula: see text] electrons’ behavior has been investigated as a function of the Coulomb repulsion [Formula: see text] by varying it from 0[Formula: see text]eV to 8[Formula: see text]eV. The ground state properties for the pure compounds are consistent with experimental values and other theoretical data. All doped compounds are metallic and ferromagnetic with large Curie temperature values. It was found that both exchange potentials ([Formula: see text] and [Formula: see text]) provide a better description of the electronic structures of pure and doped systems than regular GGA and mBJ.

中文翻译：

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Gd 掺杂 Mg2X（X=Si、Ge 和 Sn）中铁磁性的第一原理模拟

Gd掺杂Mg的磁相稳定性和电子特性2X（[公式：见正文]、Ge 和 Sn）通过基于密度泛函理论的第一性原理计算进行了研究。目前的计算是使用广义梯度近似 (PBE-GGA) 和改进的 Becke-Johnson (mBJ-GGA) 进行的。4[公式：见正文]电子的行为已被研究为库仑斥力[公式：见正文]的函数，方法是将其从 0[公式：见正文]eV 变为 8[公式：见正文]eV。纯化合物的基态性质与实验值和其他理论数据一致。所有掺杂的化合物都是金属和铁磁性的，居里温度值很大。发现与常规 GGA 和 mBJ 相比，两种交换势（[公式：参见文本]和 [公式：参见文本]）都可以更好地描述纯系统和掺杂系统的电子结构。