Innovative double perovskite: unveiling the dynamical stability, optoelectronic, magnetic and transport properties of Ba2CrWO6 for thermoelectric and optical applications

This research provides a comprehensive investigation of the double perovskite compound Ba₂CrWO₆, emphasizing its structural, electronic, magnetic, thermal, optical, and elastic properties. Analysis revealed that Ba₂CrWO₆ exhibits a direct half-metallic gap of 1.05 eV along the (X–X) direction, accompanied by a net magnetic moment of 2.00 μ_B, significantly influenced by the presence of chromium. In terms of optical characteristics, Ba₂CrWO₆ demonstrated high absorption rates, indicating its potential applications in optical devices, particularly in ultraviolet (UV) light detection, photodetectors, and UV lasers. Furthermore, the elasticity study indicated that this compound possesses weak brittleness, facilitating handling during manufacturing processes. Density Functional Theory (DFT) calculations, using the full-potential linearized augmented plane wave (FP-LAPW) method, employed the generalized gradient approximation (GGA), modified Trans-Blaha (TB-mBJ) approach. Additionally, the GGA + U method, which includes the Hubbard correction term (U), was utilized to address strong electron correlation effects within the compound. The spin–orbit coupling (SOC) was included to see its effects on the total and partial densities of states, but the results are almost similar to calculations without spin orbit coupling.