6 research outputs found
Abâinitio study of the electronic and optical traits of Na0.5Bi0.5TiO3 nanostructured thin film
The electronic, and optical properties of rhombohedral Na0.5Bi0.5TiO3nanostructured thin film have been studied by the firstâprinciple approach. Densityfunctional theory (DFT) has been employed to calculate the fundamental properties ofthe layers using fullâpotential linearized augmented planeâwave (FPLAPW) method. A2Ă2Ă1 supercell was constructed with two vacuum slabs on top and down of thesupercell. A geometry optimization was performed by PBE method. The optimized thinfilm structure was used for the intended calculations. As well, the reflectance, dielectricfunction, refractive index, of the thin film were calculated in the UVâvis region. Resultsshowed very well consistency with the available experimental and theoretical reports.The optical conductivity also followed a similar trend to that of the dielectric constants.Energy loss function of the modeled compound was also evaluated. The evaluated lossfunction showed sharp peaks in UV-vis region and followed a steady state in IR, MIRand FIR parts of spectrum