Ab–initio 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 first–principle approach. Densityfunctional theory (DFT) has been employed to calculate the fundamental properties ofthe layers using full–potential linearized augmented plane–wave...
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| Format: | Article |
| Language: | English |
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Islamic Azad University, Marvdasht Branch
2019-08-01
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| Series: | Journal of Optoelectronical Nanostructures |
| Subjects: | |
| Online Access: | https://jopn.marvdasht.iau.ir/article_3619_d82c86c5a4c88faac24219065f714cba.pdf |
| _version_ | 1797740792873222144 |
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| author | Mohammadreza Askaripour Lahiji Ali Abdolahzadeh Ziabari |
| author_facet | Mohammadreza Askaripour Lahiji Ali Abdolahzadeh Ziabari |
| author_sort | Mohammadreza Askaripour Lahiji |
| collection | DOAJ |
| description | The electronic, and optical properties of rhombohedral Na0.5Bi0.5TiO3nanostructured thin film have been studied by the first–principle approach. Densityfunctional theory (DFT) has been employed to calculate the fundamental properties ofthe layers using full–potential linearized augmented plane–wave (FPLAPW) method. A2×2×1 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 UV–vis 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. |
| first_indexed | 2024-03-12T14:17:30Z |
| format | Article |
| id | doaj.art-7870cb744874418f95be0ab986cdcb96 |
| institution | Directory Open Access Journal |
| issn | 2423-7361 2538-2489 |
| language | English |
| last_indexed | 2024-03-12T14:17:30Z |
| publishDate | 2019-08-01 |
| publisher | Islamic Azad University, Marvdasht Branch |
| record_format | Article |
| series | Journal of Optoelectronical Nanostructures |
| spelling | doaj.art-7870cb744874418f95be0ab986cdcb962023-08-20T04:59:49ZengIslamic Azad University, Marvdasht BranchJournal of Optoelectronical Nanostructures2423-73612538-24892019-08-014347583619Ab–initio study of the electronic and optical traits of Na0.5Bi0.5TiO3 nanostructured thin filmMohammadreza Askaripour Lahiji0Ali Abdolahzadeh Ziabari1Department of applied mathematics, Astaneh Ashrafieh Branch, Islamic Azad University, Astaneh Ashrafieh, IranNano Research Lab, Lahijan Branch, Islamic Azad University, P.O. Box: 1616, Lahijan, IranThe electronic, and optical properties of rhombohedral Na0.5Bi0.5TiO3nanostructured thin film have been studied by the first–principle approach. Densityfunctional theory (DFT) has been employed to calculate the fundamental properties ofthe layers using full–potential linearized augmented plane–wave (FPLAPW) method. A2×2×1 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 UV–vis 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.https://jopn.marvdasht.iau.ir/article_3619_d82c86c5a4c88faac24219065f714cba.pdfband structuredftna0.5bi0.5tio3 thin filmoptical properties |
| spellingShingle | Mohammadreza Askaripour Lahiji Ali Abdolahzadeh Ziabari Ab–initio study of the electronic and optical traits of Na0.5Bi0.5TiO3 nanostructured thin film Journal of Optoelectronical Nanostructures band structure dft na0.5bi0.5tio3 thin film optical properties |
| title | Ab–initio study of the electronic and optical traits of Na0.5Bi0.5TiO3 nanostructured thin film |
| title_full | Ab–initio study of the electronic and optical traits of Na0.5Bi0.5TiO3 nanostructured thin film |
| title_fullStr | Ab–initio study of the electronic and optical traits of Na0.5Bi0.5TiO3 nanostructured thin film |
| title_full_unstemmed | Ab–initio study of the electronic and optical traits of Na0.5Bi0.5TiO3 nanostructured thin film |
| title_short | Ab–initio study of the electronic and optical traits of Na0.5Bi0.5TiO3 nanostructured thin film |
| title_sort | ab initio study of the electronic and optical traits of na0 5bi0 5tio3 nanostructured thin film |
| topic | band structure dft na0.5bi0.5tio3 thin film optical properties |
| url | https://jopn.marvdasht.iau.ir/article_3619_d82c86c5a4c88faac24219065f714cba.pdf |
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