First principle calculations of structural, electronic, and optical properties of XSnO3(X: Ca, Mg, Sr) perovskite oxides.

Abstract

The perovskite oxides XSnO₃have garnered significant attention due to their potential applications in various fields, including electronics, photonics, and renewable energy technologies. This study presents a comprehensive theoretical investigation of the structural, electronic, and optical properties of XSnO₃(X: Ca, Mg, Sr) compounds with density functional theory based on the full potential linearized augmented plane wave method. Our analysis begins with thoroughly examining the structural stability and lattice parameters of XSnO₃compounds, revealing their robust perovskite crystal structures. These compounds' lattice constants, total energy, bulk modulus, and cohesive energy were determined. Subsequently, we delve into the electronic properties of XSnO₃, elucidating their electronic band structures, density of states, and charge densities. The studied compounds are indirect bandgap semiconductors having band gaps in the visible range. Furthermore, our investigation extends to the optical properties of XSnO₃, encompassing absorption spectra, refractive indices, energy loss function, reflectivity, extinction coefficient, and dielectric functions across a wide range of wavelengths. Overall, the excellent optical properties of these compounds make them suitable for optoelectronic applications.