Structural, optical, and electronic properties of barium titanate

experiment characterisation and first-principles study

Journal article (2022)

Authors

Mohammed Tihtih University of Miskolc
Jamal Eldin F.M. Ibrahim University of Miskolc
Mohamed A. Basyooni-M.Kabatas Selçuk University, Necmettin Erbakan University
Walid Belaid Selçuk University
László A. Gömze National Research Tomsk State University, University of Miskolc
István Kocserha University of Miskolc
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Published Date

2022

Language

English

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Abstract

To 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 (Eg) 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 ~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%).