Using first-principles calculations, we investigate the effects of two kinds of oxygen defects on the electronic and magnetic properties in SrIrO₃ bulk. One is the oxygen defect in IrO₂ plane (Ov1) and the other out-of-plane (Ov2). The results show that both oxygen defects enhance the inherent metallicity of the crystal and there is no tendency to achieve the Mott transition. Most surprised, we find that a small out-of-plane magnetic moment along c axis is formed due to the apical tilting of the defective octahedrons induced by the in-plane oxygen defects. While a local and weak ab in-plane ferromagnetic response comes from the out-of-plane defect which destroys the connectivity between adjacent layers and promotes a small in-plane rotation. In addition to the distortion of the defective blocks, the weak ferromagnetic phenomenon is also limited by the concentration of oxygen defects. Our research indicates that non-equivalent oxygen deficiencies exert distinct regulatory roles on the magnetic properties.

使用第一性原理计算，我们研究了两种氧缺陷对SrIrO ₃体中电子和磁性的影响。一种是IrO _2中的氧缺陷平面（Ov1）和另一个平面（Ov2）。结果表明，两个氧缺陷都增强了晶体的固有金属性，并且没有实现莫特转变的趋势。最令人惊讶的是，我们发现，由于平面内氧缺陷引起的八面体缺陷的顶面倾斜，沿c轴形成了较小的面外磁矩。局部和弱的ab平面内铁磁响应来自平面外缺陷，该缺陷破坏了相邻层之间的连通性并促进了较小的平面内旋转。除了缺陷块的变形之外，弱铁磁现象还受到氧缺陷浓度的限制。我们的研究表明，非当量的氧缺乏对磁性能起着不同的调节作用。