Abstract Using the First Principles calculations within the frame work of density functional theory (DFT) the structural, electronic and magnetic properties were determined. Co-doping of halogen atoms in the host MgO with 12.5% concentration was performed and the half-metallicity property was investigated. It is very interesting that co-doping of halogen atoms in the host MgO plays a vital role in exhibiting the half-metallic nature of the super cells Cl0.125Mg0.875Br0.125O0.875, Cl0.125Mg0.875I0.125O0.875 and Br0.125Mg0.875I0.125O0.875. Energy band gaps were found in spin up (majority) direction at the Fermi level which reveals the half-metallicity of the compounds. Super cells were found stable in the ferromagnetic phase as compared to the non-magnetic phase. Lattice constants and equilibrium energies were calculated after volume optimization was carried out. In super cells, the halogen atoms which replace the Mg atoms contributes in producing magnetic moment but which replace O atoms having a negative impact on a total spin magnetic moment. Moreover, the contribution to create a total spin magnetic moment in the super cells is due to Mg atoms and O atoms.

中文翻译：

---

MgO 中卤素对预测半金属铁磁性的影响：通过第一性原理计算

摘要 使用密度泛函理论 (DFT) 框架内的第一原理计算，确定了结构、电子和磁特性。在主体 MgO 中以 12.5% 的浓度共掺杂卤素原子，并研究了半金属性。非常有趣的是，宿主 MgO 中卤素原子的共掺杂在表现超级电池 Cl0.125Mg0.875Br0.125O0.875、Cl0.125Mg0.875I0.125O0.875 和Br0.125Mg0.875I0.125O0.875。在费米能级的自旋向上（多数）方向发现了能带隙，这揭示了化合物的半金属性。与非磁性相相比，发现超级电池在铁磁性相中是稳定的。在进行体积优化后计算晶格常数和平衡能。在超级电池中，取代镁原子的卤素原子有助于产生磁矩，但取代氧原子对总自旋磁矩具有负面影响。此外，在超级电池中产生总自旋磁矩的贡献是由于 Mg 原子和 O 原子。