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 Nd_0.5Ba_0.5FeO₃ (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.