Insights into structural, electronic, optical properties, and impedance spectroscopy of semi-doped perovskite Nd0.5Ba0.5CoO3: A theoretical and experimental study

In this study, the electronic, structural, and optical properties of semi-doped perovskite Nd0.5Ba0.5CoO3 (NBCO) were investigate using the CASTEP software, which relies on density functional theory (DFT) along with the correlation function of generalized gradient approximation (GGA) and Perdew-Burke-Ernzerhof (PBE). The mesh parameters of the (super) cell indicate that NBCO adopts an orthorhombic structure in the Pmmm space group, featuring a Coulomb Energy (EC) of approximately-244 eV. DFT and total density of states (DOS) analyses reveal that the as-prepared perovskite manifests metallic characteristics, and a notable covalent interaction is observed between the O-p and Co-d spin states, indicating strong hybridization between these orbitals. Remarkably, NBCO demonstrates 100 % spin polarization (P) at the Fermi level, with a calculated total magnetic moment of approximately 3.44 mu B. Moreover, low dielectric loss (tg delta) values suggest facile electron movement, and impedance spectroscopy illustrates a dielectric relaxation phenomenon. DFT calculations predict an ortho-rhombic crystal structure with higher electron density at cobalt atom positions. Band structure and DOS analyses affirm metallic behavior owing to the robust hybridization between oxygen-p and cobalt-d orbitals. Optical property assessments reveal potential applications in spintronics and optoelectronics, with notable absorption in the ultraviolet-visible range. The conductivity spectra from impedance spectroscopy contribute to understanding temperature-dependent charge transport mechanisms. Dielectric constants decrease with increasing frequency and temperature, while dielectric losses remain low, indicating efficient electron movement. The material ad-heres to a metallic conduction mechanism as described by Drude's law, and the material's 100 % spin polari-zation at the Fermi level and a total magnetic moment of 3.44 mu B are significant findings. Negative dielectric constants observed at specific frequencies suggest potential applications in metamaterials. Overall, the deter-mined properties position NBCO cobaltite as a promising candidate for high-frequency devices, spintronic components, and sensors.