In order to unveil the effect of interstitial V-doped SrO compound an ab initio calculation is carried out within the FP-LAPW+lo method. To do this task, the modified GGA-PBEsol potential is employed to predict structural, electronic, and magnetic properties of two alloys, SrV_0.125O and SrV_0.25O. The lattice parameters are found in good agreement with the existing theoretical and experimental data. The calculation shows both SrV_0.125O and SrV_0.25O alloys are energetically and mechanically stable. The interstitial doping changes the ionic nature of the SrO compound in half-metallic ferromagnetic comportment one, with a spin polarization of 100% at the Fermi level. Magnetic properties are also predicted. After a deep analysis, the low magnetic moment is attributed to the strong hybridization of O-p-V-d orbitals.

中文翻译：

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间隙 V 掺杂 SrO (SrVxO) 的结构、弹性、电子和磁特性：FP-LAPW 方法

为了揭示间隙 V 掺杂的 SrO 化合物的影响，在 FP-LAPW+lo 方法中进行了从头计算。为了完成这项任务，使用改进的 GGA-PBEsol 电位来预测两种合金 SrV _0.125 O 和 SrV _0.25 O 的结构、电子和磁性能。发现晶格参数与现有的理论和实验数据非常吻合。计算结果显示 SrV _0.125 O 和 SrV _0.25O 合金在能量和机械上都是稳定的。填隙掺杂改变了半金属铁磁化合物中 SrO 化合物的离子性质，在费米能级上具有 100% 的自旋极化。还预测了磁性。经过深入分析，低磁矩归因于 OpVd 轨道的强杂化。