Investigating the multifaceted characteristics of BaFeWO double perovskite: Insights from density functional theory.

This study undertook a comprehensive examination of the double perovskite complex BaFeWO, investigating its structural, electrical, magnetic, thermal and elastic characteristics. The study used density functional theory (DFT), specifically the full potential linearized augmented plane wave (FP-LAPW) method. It also used different approximations, including the generalized gradient approximation (GGA) and the modified Trans-Blaha (TB-mBJ) approach, to improve the accuracy of the band gap estimation more accurate. Additionlly, the GGA + U approach, incorporating the Hubbard correction term (U), was utilized. Our findings indicate that BaFeWO exhibits indirect half-metallic band gaps in the (L-X) direction, with value of 0.91 eV and a net magnetic moment of 4 μ, predominatly influenced by the iron atom. The compound demonstrated exceptional characteristics suitable for thermoelectric applications, particularly at lower temperatures. Furthermore, the elasticity analysis revealed low brittleness, facilitates its manipulation in manufacturing procedures.