Structural, optical, and electronic properties of barium titanate: experiment characterisation and first-principles study

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dc.contributor.authorTihtih, Mohammed
dc.contributor.authorIbrahim, Jamal Eldin F. M.
dc.contributor.authorBasyooni, Mohamed A.
dc.contributor.authorBelaid, Walid
dc.contributor.authorGomze, Laszlo A.
dc.contributor.authorKocserha, Istvan
dc.date.accessioned2024-02-23T14:20:29Z
dc.date.available2024-02-23T14:20:29Z
dc.date.issued2022
dc.departmentNEÜen_US
dc.description.abstractTo 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%).en_US
dc.identifier.doi10.1080/10667857.2022.2107473
dc.identifier.endpage3005en_US
dc.identifier.issn1066-7857
dc.identifier.issn1753-5557
dc.identifier.issue14en_US
dc.identifier.scopus2-s2.0-85137111308en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage2995en_US
dc.identifier.urihttps://doi.org/10.1080/10667857.2022.2107473
dc.identifier.urihttps://hdl.handle.net/20.500.12452/13175
dc.identifier.volume37en_US
dc.identifier.wosWOS:000834877200001en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherTaylor & Francis Ltden_US
dc.relation.ispartofMaterials Technologyen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectBatio3en_US
dc.subjectSol-Gelen_US
dc.subjectDften_US
dc.subjectSpectroscopyen_US
dc.subjectBand Structureen_US
dc.titleStructural, optical, and electronic properties of barium titanate: experiment characterisation and first-principles studyen_US
dc.typeArticleen_US

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