Structural, Elastic, Electronic, and Magnetic Properties of Interstitial V‐Doped SrO (SrV_xO): FP‐LAPW Method

Abstract

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, SrV0.125O and SrV0.25O. The lattice parameters are found in good agreement with the existing theoretical and experimental data. The calculation shows both SrV0.125O and SrV0.25O 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.

First‐Principles Calculations to Investigate Electronic, Elastic, Magnetic, and Optical Properties for B1, B2, and B3 Phase for Sr0.875Mn0.125O with and Without Relaxation Structure

“…The thermodynamic stability and the possibility of synthesizing the structure Sr 0.875 Mn 0.125 O are resolved by the formation and cohesive energy, [ 40,41 ] to validate the phase stability of the Sr 0.875 Mn 0.125 O structure, we have computed the formation and cohesive energies employing the following formula [ 12,13,16–20,42–60 ] $$$$\begin{eqnarray} E_{form}^{S{r}_{0.875}M{n}_{0.125}O} = E_{total}^{S{r}_{0.875}M{n}_{0.125}O} - \left[ {0.875E_{solid}^{Sr} + 0.125E_{solid}^{Mn} + E_{solid}^O} \right]\nonumber\\ \end{eqnarray}$$$$ $$$$\begin{eqnarray} E_{coh}^{S{r}_{0.875}M{n}_{0.125}O} = \left[ {0.875E_{atom}^{Sr} + 0.125E_{atom}^{Mn} + E_{atom}^O} \right] - E_{total}^{S{r}_{0.875}M{n}_{0.125}O}\nonumber\\ \end{eqnarray}$$$$…”