First principle study of electronic structures on multiferroic materials (YMnQ3, BiCr03) / Siti Zafirah Zainal Abidin
In this first principle study of electronic structure on multiferroic materials, YMnO3and BiCr03 employed density functional theory (DFT). Computational techniques for calculations are performed via the Local Density Approximation (LDA). The calculated electronic structures were made in the high-sym...
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| Format: | Student Project |
| Language: | English |
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2010
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| Online Access: | https://ir.uitm.edu.my/id/eprint/20365/ |
| _version_ | 1848804999514030080 |
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| author | Zainal Abidin, Siti Zafirah |
| author_facet | Zainal Abidin, Siti Zafirah |
| author_sort | Zainal Abidin, Siti Zafirah |
| building | UiTM Institutional Repository |
| collection | Online Access |
| description | In this first principle study of electronic structure on multiferroic materials, YMnO3and BiCr03 employed density functional theory (DFT). Computational techniques for calculations are performed via the Local Density Approximation (LDA). The calculated electronic structures were made in the high-symmetry cubic perovskite structure. There two parts to be considered in calculating the electronic structures, which are density of state (DOS) and energy band structures. B-site of perovskite structure for YMn03 was influenced by Jahn-Teller effect as the results of crystal field splitting by oxygen anions. |
| first_indexed | 2025-11-14T22:04:04Z |
| format | Student Project |
| id | uitm-20365 |
| institution | Universiti Teknologi MARA |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T22:04:04Z |
| publishDate | 2010 |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | uitm-203652023-01-04T08:24:36Z https://ir.uitm.edu.my/id/eprint/20365/ First principle study of electronic structures on multiferroic materials (YMnQ3, BiCr03) / Siti Zafirah Zainal Abidin Zainal Abidin, Siti Zafirah Physical and theoretical chemistry Analytical chemistry In this first principle study of electronic structure on multiferroic materials, YMnO3and BiCr03 employed density functional theory (DFT). Computational techniques for calculations are performed via the Local Density Approximation (LDA). The calculated electronic structures were made in the high-symmetry cubic perovskite structure. There two parts to be considered in calculating the electronic structures, which are density of state (DOS) and energy band structures. B-site of perovskite structure for YMn03 was influenced by Jahn-Teller effect as the results of crystal field splitting by oxygen anions. 2010-11 Student Project NonPeerReviewed text en https://ir.uitm.edu.my/id/eprint/20365/1/20365.PDF Zainal Abidin, Siti Zafirah (2010) First principle study of electronic structures on multiferroic materials (YMnQ3, BiCr03) / Siti Zafirah Zainal Abidin. (2010) [Student Project] (Unpublished) |
| spellingShingle | Physical and theoretical chemistry Analytical chemistry Zainal Abidin, Siti Zafirah First principle study of electronic structures on multiferroic materials (YMnQ3, BiCr03) / Siti Zafirah Zainal Abidin |
| title | First principle study of electronic structures on multiferroic materials (YMnQ3, BiCr03) / Siti Zafirah Zainal Abidin |
| title_full | First principle study of electronic structures on multiferroic materials (YMnQ3, BiCr03) / Siti Zafirah Zainal Abidin |
| title_fullStr | First principle study of electronic structures on multiferroic materials (YMnQ3, BiCr03) / Siti Zafirah Zainal Abidin |
| title_full_unstemmed | First principle study of electronic structures on multiferroic materials (YMnQ3, BiCr03) / Siti Zafirah Zainal Abidin |
| title_short | First principle study of electronic structures on multiferroic materials (YMnQ3, BiCr03) / Siti Zafirah Zainal Abidin |
| title_sort | first principle study of electronic structures on multiferroic materials (ymnq3, bicr03) / siti zafirah zainal abidin |
| topic | Physical and theoretical chemistry Analytical chemistry |
| url | https://ir.uitm.edu.my/id/eprint/20365/ |