Structural, electronic and optical studies of Sr2NiTeO6 double perovskite by first-principle DFT–LDA + U calculation
The structural, electronic and optical properties of monoclinic Sr2NiTeO6 double perovskite have been studied using corrected density functional theory–local density approximation with applying of Hubbard U corrected energy (DFT–LDA + U) method in plane-wave pseudopotential basis. The influence of o...
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Elsevier
2022-05-01
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| Series: | Journal of Materials Research and Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785422003234 |
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| author | F.I.H. Alias M.H. Ridzwan M.K. Yaakob C.W. Loy Z. Mohamed |
| author_facet | F.I.H. Alias M.H. Ridzwan M.K. Yaakob C.W. Loy Z. Mohamed |
| author_sort | F.I.H. Alias |
| collection | DOAJ |
| description | The structural, electronic and optical properties of monoclinic Sr2NiTeO6 double perovskite have been studied using corrected density functional theory–local density approximation with applying of Hubbard U corrected energy (DFT–LDA + U) method in plane-wave pseudopotential basis. The influence of on-site Coulomb interaction on structural, electronic and optical properties of Sr2NiTeO6 double perovskite compound, which consists of strongly localized Ni 3d electrons, were investigated. The highly Coulomb repulsion between electrons was corrected using Hubbard U parameter, varying from 0 to 8 eV for Ni 3d orbitals. The calculated results demonstrated that Sr2NiTeO6 double perovskite was sensitive to the change in U values. The optimized structural properties give a good agreement with experiment and other calculation data with lattice parameters a = 5.673 Å, b = 5.565 Å, c = 7.847 Å, α = 89.999°, β = 90.257° and γ = 90.000°. The DFT–LDA + U predicted the calculated electronic band structure of Sr2NiTeO6 was showed metallic behaviour (0 and 2 eV) and insulator behaviour (4, 6 and 8 eV). The density of state (DOS) shows that there was a significant effect on hybridization of Ni 3d and O 2p states at the conduction and valence band, respectively. Moreover, the results of optical studies such as dielectric function, absorption and reflectivity were found significant to the variation of U values applied indicates that the U values give a better description on the electronic localization of Ni 3d states. |
| first_indexed | 2024-12-13T09:01:54Z |
| format | Article |
| id | doaj.art-96aaafc13c684dadbd108e563d12ea66 |
| institution | Directory Open Access Journal |
| issn | 2238-7854 |
| language | English |
| last_indexed | 2024-12-13T09:01:54Z |
| publishDate | 2022-05-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materials Research and Technology |
| spelling | doaj.art-96aaafc13c684dadbd108e563d12ea662022-12-21T23:53:08ZengElsevierJournal of Materials Research and Technology2238-78542022-05-011816231630Structural, electronic and optical studies of Sr2NiTeO6 double perovskite by first-principle DFT–LDA + U calculationF.I.H. Alias0M.H. Ridzwan1M.K. Yaakob2C.W. Loy3Z. Mohamed4Faculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, MalaysiaFaculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, MalaysiaFaculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, MalaysiaARC Training Centre for Automated Manufacture of Advanced Composites, University of New South Wales, Sydney NSW 2052 AustraliaFaculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia; Corresponding author.The structural, electronic and optical properties of monoclinic Sr2NiTeO6 double perovskite have been studied using corrected density functional theory–local density approximation with applying of Hubbard U corrected energy (DFT–LDA + U) method in plane-wave pseudopotential basis. The influence of on-site Coulomb interaction on structural, electronic and optical properties of Sr2NiTeO6 double perovskite compound, which consists of strongly localized Ni 3d electrons, were investigated. The highly Coulomb repulsion between electrons was corrected using Hubbard U parameter, varying from 0 to 8 eV for Ni 3d orbitals. The calculated results demonstrated that Sr2NiTeO6 double perovskite was sensitive to the change in U values. The optimized structural properties give a good agreement with experiment and other calculation data with lattice parameters a = 5.673 Å, b = 5.565 Å, c = 7.847 Å, α = 89.999°, β = 90.257° and γ = 90.000°. The DFT–LDA + U predicted the calculated electronic band structure of Sr2NiTeO6 was showed metallic behaviour (0 and 2 eV) and insulator behaviour (4, 6 and 8 eV). The density of state (DOS) shows that there was a significant effect on hybridization of Ni 3d and O 2p states at the conduction and valence band, respectively. Moreover, the results of optical studies such as dielectric function, absorption and reflectivity were found significant to the variation of U values applied indicates that the U values give a better description on the electronic localization of Ni 3d states.http://www.sciencedirect.com/science/article/pii/S2238785422003234Double perovskiteDensity functional theoryElectronic band structureHubbard UOptical properties |
| spellingShingle | F.I.H. Alias M.H. Ridzwan M.K. Yaakob C.W. Loy Z. Mohamed Structural, electronic and optical studies of Sr2NiTeO6 double perovskite by first-principle DFT–LDA + U calculation Journal of Materials Research and Technology Double perovskite Density functional theory Electronic band structure Hubbard U Optical properties |
| title | Structural, electronic and optical studies of Sr2NiTeO6 double perovskite by first-principle DFT–LDA + U calculation |
| title_full | Structural, electronic and optical studies of Sr2NiTeO6 double perovskite by first-principle DFT–LDA + U calculation |
| title_fullStr | Structural, electronic and optical studies of Sr2NiTeO6 double perovskite by first-principle DFT–LDA + U calculation |
| title_full_unstemmed | Structural, electronic and optical studies of Sr2NiTeO6 double perovskite by first-principle DFT–LDA + U calculation |
| title_short | Structural, electronic and optical studies of Sr2NiTeO6 double perovskite by first-principle DFT–LDA + U calculation |
| title_sort | structural electronic and optical studies of sr2niteo6 double perovskite by first principle dft lda u calculation |
| topic | Double perovskite Density functional theory Electronic band structure Hubbard U Optical properties |
| url | http://www.sciencedirect.com/science/article/pii/S2238785422003234 |
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