GGA and GGA+U investigation of half-metallic ferromagnetism in cubic EuVO3 perovskite

This study presents a comprehensive investigation of the cubic perovskite EuVO₃, driven by growing interest in multifunctional oxide materials that can simultaneously meet the demands of spintronics, optoelectronics, and energy conversion technologies. Rare-earth vanadates like EuVO₃ offer a compelling platform due to their strongly correlated electron behavior, tunable magnetic and electronic phases, and structural versatility. Density Functional Theory (DFT) calculations were performed using both the GGA-PBE and GGA + U exchange-correlation functionals. Electronic structure results show that EuVO₃ exhibits metallic behavior within the GGA-PBE framework, while the GGA + U approach reveals a half-metallic ferromagnetic character, which is an essential property for potential spintronic applications. Mechanical stability is confirmed under both computational schemes through a detailed evaluation of the elastic constants and related mechanical properties. Optical analysis indicates promising performance in both the infrared (IR) and ultraviolet (UV) regions for photonic applications. Thermodynamic analysis further suggests strong thermal stability at elevated temperatures. Furthermore, the calculated figure of merit (ZT) of 0.16 at 1000 K within the GGA-PBE approximation suggests that cubic EuVO₃ may have potential as a suitable candidate for thermoelectric applications.