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The effect of vanadium (V) doping with various concentrations (x= 12.50%, 25%, 50%, 75%) on the physical properties ofBaTiO3perovskite is examined using the spin polarized theory.The electronic band structure (BS) for both states reveal that all Ba0.875V0.125TiO3, Ba0.75V0.25TiO3,Ba0.5V0.5TiO3 and Ba0.25V0.75TiO3 compounds are half-metallic ferromagnetic (HMF) materials. The results showed that V play a significant role in the HMF behavior ofBa1-xVxTiO3compound. In addition, the magnetic characteristics confirm the integer values of magnetic moment of all mentioned compounds. In optical properties, reflectivity R (ω), optical absorption α (ω), dielectric function ɛ (ω), extinction coefficient k (ω), and refractive index n (ω) are also calculated. The complete set of optical parameters suggests the use of mentioned material in the visible-ultra violet optoelectronics devices. Based on the half metallic (HM) results of V doped BaTiO3 is capable for spintronics applications.

Herein, the physical properties of Sr2MWO6 (M = Ca, Mg) double perovskite oxides are evaluated using an ab initio technique with full‐potential linearized augmented plane wave (FP‐LAPW) method. It is revealed that Sr2CaWO6 and Sr2MgWO6 are direct bandgap (Eg) compounds with Eg of 4.4 and 4.3 eV, respectively. The stability of Sr2MWO6 (M = Ca, Mg) compounds is in cubic lattices, which is ensured by calculating the tolerance factor (τ) and formation energy (ΔH). The optical features such as dielectric constants (ε1, ε2), optical conductivity σ(ω), refractive index n(ω), absorption coefficient α(ω), extinction coefficient k(ω), and reflectivity R(ω) are computed within the energy span of 0–10 eV. Finally, BoltzTrap code is utilized for the calculations of thermoelectric (TE) properties and the calculated values of figure of merit (ZT) for Sr2CaWO6 and Sr2MgWO6 are 0.7775 and 0.7471, correspondingly. The analysis of optical and TE characteristics indicates that the Sr2MWO6 (M = Ca, Mg) compounds are suitable for ultraviolet photodetectors, solar cells, and TE applications.

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