International Journal of Scientific Research and Engineering Development

The present work focuses on the theoretical investigation of the structural, electronic, and optical properties of the perovskite oxide SrZrO₃ using Density Functional Theory (DFT) within the framework of the SIESTA computational package. SrZrO₃ is an important wide band gap perovskite material known for its excellent dielectric stability, thermal resistance, and ultraviolet optical response, making it highly suitable for advanced optoelectronic and dielectric applications. In this study, first-principles calculations were performed using the Generalized Gradient Approximation (GGA-PBE) along with norm-conserving pseudopotentials and localized numerical atomic orbitals. The electronic band structure and density of states calculations indicated that SrZrO₃ behaves like a wide band gap semiconductor or insulating oxide material. The valence band is mainly dominated by oxygen O-2p orbitals, whereas the conduction band mostly consists of zirconium Zr-4d states, indicating significant orbital hybridization and mixed ionic-covalent bonding characteristics. The calculated band structure confirmed the nonexistence of electronic states near to the Fermi level, explaining the smaller intrinsic electrical conductivity and greater dielectric nature of the material.

Komita Sahu, Devisha Sahu, Ravi Shrivastava, Jaya Mishra, Ramadhin,"DFT based electronic structure studies of SrZrO3 perovskite" International Journal of Scientific Research and Engineering Development, V9(3): Page(2177-2183) May-June 2026. ISSN: 2581-7175. www.ijsred.com. Published by Scientific and Academic Research Publishing.