Structural, thermodynamic, electronic and magnetic properties of Sr3Sn1−xYxO (Y = V, Fe) from first-principles study

We have investigated the structural, thermodynamic, electronic and magnetic properties of Sr3Sn1−xYxO (Y = V, Fe) for x = 0, 0.25, 0.5 by using first-principles method within density functional theory (DFT). The calculated enthalpy formation in V and Fe substituted Sr3SnO (SSO) indicates the stable creation of the studied alloys. The substitution of Fe and V in SSO turn it into metallic due to the partially filled 3d-V/Fe orbitals. This also turn SSO into ferromagnetic alloys. Furthermore, the calculated spin-polarization 85.56% in Fe-substituted (for x = 0.25) SSO indicates that this alloys have the potential in spintronic applications with the substitution of suitable amount of transition metals. Keywords: Enthalpy formation, Thermodynamic properties, Electronic properties, Magnetic moment, Spin-polarizatio