ABSTRACT In this manuscript, we discussed an ab initio analysis of the structural, electronic, optical and magnetic properties of LnO (Ln = Eu, Dy) compounds. Our assessments were performed by the augmented plane wave method FP LAPW founded on the DFT (density functional theory) and introduced in the Wien2k calculation code. This investigation of the electronic band, structural, optical and magnetic properties were performed using a combination of modified Becke–Johnson exchange potential plus GGA + U-mBJ for exchange-correlation potential. In our study, the ferromagnetic behavior of the two compounds is very clear with magnetic moments of around 7 µB for EuO and 5 µB for DyO. The structure transitions for these materials from B1 to B2 are possible at high pressures and the calculation of the band structure shows that DyO has a direct gap (X–X).

中文翻译：

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EuO 和 DyO 化合物的结构、电子、光学和磁性特性：从头研究

摘要 在这份手稿中，我们讨论了对 LnO (Ln = Eu, Dy) 化合物的结构、电子、光学和磁性特性的从头分析。我们的评估是通过基于 DFT（密度泛函理论）并在 Wien2k 计算代码中引入的增强平面波方法 FP LAPW 进行的。使用改进的 Becke-Johnson 交换势加上 GGA + U-mBJ 的交换相关势的组合进行电子能带、结构、光学和磁特性的研究。在我们的研究中，两种化合物的铁磁行为非常清楚，EuO 的磁矩约为 7 µB，DyO 的磁矩约为 5 µB。这些材料在高压下从 B1 到 B2 的结构转变是可能的，能带结构的计算表明 DyO 具有直接间隙 (X-X)。