Computational Analysis of Structural, Elastic, and Optoelectronic Properties of Silicon-Based XSiO3 (X = Sc and Y) Oxide Perovskite Compounds Employing the Density Functional Theory Approach

Our investigation centered on a comprehensive examination of the physical properties exhibited by XSiO3 (X = Sc, Y). Utilizing the WIEN2k code for simulation and analysis, we employed the advanced Generalized Gradient Approximation (GGA), examination of the physicalspecifically the PBE-GGA, to predict the structural and mechanical properties. Confirmation of structural stability was achieved by determining the ground state energy using the Birch-Murnaghan equation of state, and phonon stability was confirmed by the presence of positive frequencies in the phonon dispersion curves. The elastic behavior, as ascertained through the IRelast software, confirmed the materials' stability, anisotropic nature, ductile behavior, and resistance to deformation. Employing the TB-mBJ potential approach, we identified metallic behavior in both ScSiO3 and YSiO3. The computation of the density of states provided valuable insights into the material’s band structure and electronic contributions. Our exploration of optical properties, including band gap energies, added depth to our understanding. In summary, our findings shed light on the potential applications of XSiO3 compounds (where X = Sc and Y) in the domains of spintronics and optoelectronics.