An Ab Initio Analysis of Structural, optical, Electronic, and Thermal Properties of Cubic SrSnO3 using Wein2k

This paper investigated the structural, optical, electronic and thermal characteristics of SrSnO3 perovskites that were calculated using density functional theory. Software called WEIN2K is used to perform calculation. According our calculations, band gap energy roughly 4.00 eV it adopts a distorted cubic shape in space group Pm3-m. The structure partial state reflects major contribution O 2p valence while 5s orbital from Sn conduction band. electron plot significantly shows different clusters SrO12 SnO6 plays crucial role optical properties. creation covalent bonds between atoms as well ionic interaction Sr are both demonstrated by graphs SCF refractive index extinction coefficient directly correlated with real imaginary part complex dielectric function. Real function higher values at two point 3.54 9.78 associated absorption activity SrSnO3. Negative suggests metallic behavior also supported -grep lapw method. Thermoelectric conductivity properties suggest power factor need be improved for device application.