In this work, we have investigated the electronic and magnetic properties of gadolinium Gd-doped Ti_0.5Mg_0.5N alloy. The supercell of 32 atoms was generated by the Alloy Theoretic Automated Toolkit (ATAT), and then we have used first-principles calculations performed by the full-potential linearized augmented plane wave method based on the spin density functional theory within the generalized gradient approximation of Perdew-Burke-Ernzerhof and the modified Becke-Johnson potential. We have also performed GGA + U calculations describing the strong correlation between the 4f electrons in Gd. Both GGA and mBJ calculations have shown that Ti_0.5Mg_0.5N alloy depicted a semiconductor character with band gaps of 0.403 eV and 1.184 eV, respectively. The calculated atomic-resolved densities of states of Ti₆Gd₂Mg₈N₁₆ alloy predict the half-metallic character (HMs) with ferromagnetic order (FM) using the modified Becke-Johnson potential mBJ. We have also estimated the Curie temperatures by using the Heisenberg model in the mean field approximation.

中文翻译：

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掺Gd的Ti 1/2 Mg 1/2 N合金中的半金属铁磁性：从头算

在这项工作中，我们研究了掺G Gd的Ti _0.5 Mg _0.5 N合金的电子和磁性。合金理论自动工具包（ATAT）生成了32个原子的超晶胞，然后我们使用了第一原理计算，该计算是基于自旋密度泛函理论的全势线性化增强平面波方法，在广义梯度近似中Perdew-Burke-Ernzerhof和改良的Becke-Johnson势。我们还进行了GGA + U计算，描述了Gd中4 f个电子之间的强相关性。GGA和mBJ的计算均表明Ti _0.5 Mg _0.5N合金表现出带隙分别为0.403 eV和1.184 eV的半导体特性。计算出的Ti ₆ Gd ₂ Mg ₈ N ₁₆合金的原子分辨态密度使用修正的Becke-Johnson势mBJ预测了具有铁磁序（FM）的半金属特征（HMs）。我们还通过在平均场近似中使用Heisenberg模型估算了居里温度。