Exploring the Multifunctionality of Nd0.5Ba0.5FeO3: A computational study on structural, electronic, magnetic, and optical properties

The growing demand for multifunctional materials with having good electronic, magnetic, and optical features require a exploration of innovative perovskite structures for advanced technological applications. In this study, we in-depth analyse of the structural, electronic, magnetic, and optical properties of Nd0.5Ba0.5FeO3 (NBFO), a cubic perovskite material, using Density Functional Theory (DFT) corrected with a Hubbard on-site term (DFT + U). The calculations were performed using the Quantum Espresso software suite. The band structure analysis reveals metallic behavior with significant hybridization between oxygen and iron orbitals, favoring a C-AFM magnetic ordering as the most energetically stable configuration. The optical properties highlight absorption in the ultraviolet-visible (UV) range, demonstrating feasible applications in optoelectronics and spintronics. Finally, dielectric constants, extinction coefficients, and optical conductivity, were systematically explored. These findings position NBFO as a versatile material for advanced technological applications in high-frequency electronics, optoelectronic devices, and spintronics.