Unveiling Symmetry and Electronic Signatures in MgO Nanomaterials: A Hybrid XRD-FTIR-UV and Quantum ESPRESSO DFT Calculations

In this study MgO nanoparticles were synthesized using the SCS methods followed by annealing at 700°C to enhance crystallinity and phase stability. The structural and optical properties of the nanoparticles were systematically investigated using XRD, FTIR and UV-Vis Spectroscopy. To complement the experimental analysis, computational modelling was performed using the Quantum ESPRESSO software package, with graphical interface support provided by the BURAI visualization tool. The band gap of MgO was determined using both experimental and theoretical approaches. Furthermore, electronic properties such as band structure, DOS, Fermi level, and HOMO–LUMO were investigated in detail. The combined experimental and computational analyses provided deep insight into the material’s electronic nature, and symmetry. The results revealed distinct features of MgO Nanomaterials and confirmed the consistency between theoretical predictions and experimental findings. This integrated approach not only advances our understanding of MgO but also establishes a robust framework for future studies involving doped systems.