Tihtih, MohammedIbrahim, Jamal Eldin F. M.Basyooni, Mohamed A.Belaid, WalidGomze, Laszlo A.Kocserha, Istvan2024-02-232024-02-2320221066-78571753-5557https://doi.org/10.1080/10667857.2022.2107473https://hdl.handle.net/20.500.12452/13175To study the structural, electronic, and optical properties of lead-free Barium titanate BaTiO3 (BT) ferroelectric material in its tetragonal structure, a combination of experimental and theoretical studies has been used and the obtained results were discussed. The studied BT compound was prepared via the sol-gel technique. The calculated bandgap energy (E-g) and structural parameters of BT are determined using four types of exchange-correlation functionals (PBE, PBEsol, LDA, and PW91) in the perspective of the density functional theory (DFT). XRD and Raman analysis have shown that BT ceramic exhibits a tetragonal phase structure without any trace of impurity phases. The UV-vis investigation showed that BT has a bandgap energy of 3.19 eV, which is larger than the theoretically calculated values. The computed lattice parameter c is overestimated (as large as similar to 1% deviation) when using the LDA approximation. In contrast, PBEsol proved that those lattice constants were close to the experimental values (a deviation of less than 1%).eninfo:eu-repo/semantics/closedAccessBatio3Sol-GelDftSpectroscopyBand StructureArticle3714299530052-s2.0-85137111308Q2WOS:000834877200001Q310.1080/10667857.2022.2107473