Description:
<jats:title>Abstract</jats:title><jats:p>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<jats:sub>0.125</jats:sub>O and SrV<jats:sub>0.25</jats:sub>O. The lattice parameters are found in good agreement with the existing theoretical and experimental data. The calculation shows both SrV<jats:sub>0.125</jats:sub>O and SrV<jats:sub>0.25</jats:sub>O 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.</jats:p>