Ahmed, I., Naz, I. orcid.org/0000-0001-9795-5046, Morley, N. orcid.org/0000-0002-7284-7978 et al. (5 more authors) (2023) Experimental and DFT investigation of structural and optical properties of lanthanum substituted bismuth ferrites. Physica B: Condensed Matter, 661. 414927. ISSN 0921-4526
Abstract
In this work, Bi1-xLaxFeO3 [0 ≤ x ≤ 0.08, step 0.02] was successfully prepared by the co-precipitation method. The as-synthesized samples were investigated by using XRD, SEM, FT-IR, and UV–vis spectroscopy. To get a deep insight into its properties, Density Functional Theory (DFT) was also performed. Calculations have been executed using Wien2k code by employing LDA + U. XRD patterns revealed hexagonal perovskite structure with R3c space group having average crystallite size from 19 to 39 nm. Rietveld refinement was also performed to identify the different phases presented. SEM results showed a spherical-like morphology. UV–vis spectroscopy results showed that the energy band gap decreased by increasing lanthanum substitution. DFT calculations revealed optical absorption onsets of 2 eV, 2.1 eV, 1.98 eV and 1.86 eV for Bi1-xLaxFeO3 samples for pure and substituted bismuth ferrite were in good agreement with experimental results. Because of these qualities, these materials are excellent candidates for various applications including electromagnetic attenuation, switching and microwave devices.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2023 Elsevier B.V. This is an author-produced version of a paper subsequently published in Physica B: Condensed Matter. Uploaded in accordance with the publisher's self-archiving policy. |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Materials Science and Engineering (Sheffield) |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 19 Jul 2023 08:25 |
Last Modified: | 15 Jul 2024 00:13 |
Status: | Published |
Publisher: | Elsevier BV |
Refereed: | Yes |
Identification Number: | 10.1016/j.physb.2023.414927 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:201680 |
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Filename: Final F Revised La-BFO-DFT Manuscript 18-04-2023.docx
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