Electronics structure and optical properties of SrPbO3 and SrPb0.94Fe0.06O3: A first principle approach

Electronic band structures, the total density of state, the partial density of state, and optical properties were investigated using ？rst principle method for SrPbO3 though Generalized Gradient Approximation (GGA) based on the Perdew–Burke–Ernzerhof (PBE0). The band gap was recorded at 0.768 eV. The？electron？doping？happens？between similar？electronic localized states of atoms in crystals where the？section？of the？quality？edge and electron？quality？of that is ？with？thermally activated. The density of state and partial density of state？ were simulated for evaluating the nature of？ 5s, 4d for Sr, 6s, 4f, 5d, 6p for Pb and 2s, 2p for O atom for SrPbO3 orbital travelling with the maximum valance band (MVB) to the minimum conduction band (MCB) to explain the？ transition of electrons due to hybridization. The optical properties, for instance, absorption, reflection, refractive index, conductivity, dielectric function, and loss function, were calculated, which can account for the superior absorption of the visible light. The key point of this research is to determine the activity on electronics structure and optical properties for Fe doped by 6%. From the band gap and optical properties, SrPb0.94Fe0.06O3 can give more conductivity than that of SrPbO3, showing as a superconductor