In this project electrical and optical properties of BaZrO3 have been accomplished through the full-potential linear augmented plane wave (FP-LAPW) by applying Wein2k software. In this study band structure, density of state, gap energy, refractive index and optical conduction have been studied. The results of calculations show that BaZrO3 is an insulator with an indirect gap in which 3.2 ev and...

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 v...

In the current study, peculiar nonlinear optical (NLO) properties of KAgCh (Ch = S, Se) and their structural, electronic, thermodynamic are computed utilizing FP-LAPW (full-potential linearized augmented plane wave) approach as embedded in Wein2K code. The Perdew–Burke–Ernzerh generalized gradient approximation (PBE-GGA) was considered for structural optimization. bandgaps found to be 2.57 2.39...