First principle prediction of structural and electronic properties of CsIO3

First-principles calculations were used to analyze the structural and electrical characteristics of the perovskite oxide CsIO3 for the first time in this study with the help of density functional theory. WIEN2k code was used to complete the analysis. This chemical possesses a stable cubic Pm-3m structure at room temperature. Several essential parameters have been calculated, including the lattice constant, bulk modulus, and other characteristics. Additionally, band structure computation and density of states analysis are provided as optional extras to assess electrical properties.