Insights into the Ab-initio calculations: Unraveling the structural, electronic, elastic, and optical properties of XSiO3 (X = Hg, Zn)

This research harnesses density functional theory and the TB-mBJ approximation within WIEN2K to comprehensively explore the properties of XSiO 3 (X = Hg, Zn). The investigation spans structural, electronic, elastic, and optical aspects. The structural analyses highlight robust stability in both compounds, with elastic properties indicating stability, ductility, and anisotropy. Examining electronic properties, a detailed exploration of the band structure uncovers semiconducting behaviour in both HgSiO 3 and ZnSiO 3 , revealing indirect band gaps of 1.39 eV and 2.89 eV, respectively. The study extends its inquiry into the optical domain, scrutinizing crucial parameters such as refractive index, dielectric function, and absorption coefficient. The comprehensive outcomes of this investigation suggest promising applications for XSiO 3 in semiconductor industries and modern electronics. The diverse attributes uncovered across mechanical, electrical, and optical domains underscore the potential of perovskite compounds, offering valuable insights for technological advancements and material science applications.