Charge distribution in YBa2Cu3O7 and YBa2Cu4O8 by density functional theory
In this work, we analyze the electronic structure and charge distribution of the YBCO family compounds Y-123 and Y-124 bulk using the density functional theory. The band structures and the density of states of the compounds are shown. The charge transfers between the atoms in the two compounds are c...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Trans Tech Publications
2016
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| Online Access: | http://psasir.upm.edu.my/id/eprint/55275/ http://psasir.upm.edu.my/id/eprint/55275/1/Charge%20distribution%20in%20YBa2Cu3O7%20and%20YBa2Cu4O8%20by%20density%20functional%20theory.pdf |
| _version_ | 1848852758932750336 |
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| author | Choon, Min Cheong Rahman, Md Mahmudur Shaari, Abdul Halim Soo, Kien Chen |
| author_facet | Choon, Min Cheong Rahman, Md Mahmudur Shaari, Abdul Halim Soo, Kien Chen |
| author_sort | Choon, Min Cheong |
| building | UPM Institutional Repository |
| collection | Online Access |
| description | In this work, we analyze the electronic structure and charge distribution of the YBCO family compounds Y-123 and Y-124 bulk using the density functional theory. The band structures and the density of states of the compounds are shown. The charge transfers between the atoms in the two compounds are compared and discussed in detail. The lattice parameters obtained by Broyden-Fletcher-Goldfarb-Shanno (BFGS) algorithm are compared with the experimental parameters. The critical differences of the charge distribution for these two compounds are discussed. |
| first_indexed | 2025-11-15T10:43:10Z |
| format | Article |
| id | upm-55275 |
| institution | Universiti Putra Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T10:43:10Z |
| publishDate | 2016 |
| publisher | Trans Tech Publications |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | upm-552752018-08-15T09:00:07Z http://psasir.upm.edu.my/id/eprint/55275/ Charge distribution in YBa2Cu3O7 and YBa2Cu4O8 by density functional theory Choon, Min Cheong Rahman, Md Mahmudur Shaari, Abdul Halim Soo, Kien Chen In this work, we analyze the electronic structure and charge distribution of the YBCO family compounds Y-123 and Y-124 bulk using the density functional theory. The band structures and the density of states of the compounds are shown. The charge transfers between the atoms in the two compounds are compared and discussed in detail. The lattice parameters obtained by Broyden-Fletcher-Goldfarb-Shanno (BFGS) algorithm are compared with the experimental parameters. The critical differences of the charge distribution for these two compounds are discussed. Trans Tech Publications 2016 Article PeerReviewed text en http://psasir.upm.edu.my/id/eprint/55275/1/Charge%20distribution%20in%20YBa2Cu3O7%20and%20YBa2Cu4O8%20by%20density%20functional%20theory.pdf Choon, Min Cheong and Rahman, Md Mahmudur and Shaari, Abdul Halim and Soo, Kien Chen (2016) Charge distribution in YBa2Cu3O7 and YBa2Cu4O8 by density functional theory. Materials Science Forum, 846 (3). pp. 561-566. ISSN 0255-5476; ESSN: 1662-9752 10.4028/www.scientific.net/MSF.846.561 |
| spellingShingle | Choon, Min Cheong Rahman, Md Mahmudur Shaari, Abdul Halim Soo, Kien Chen Charge distribution in YBa2Cu3O7 and YBa2Cu4O8 by density functional theory |
| title | Charge distribution in YBa2Cu3O7 and YBa2Cu4O8 by density functional theory |
| title_full | Charge distribution in YBa2Cu3O7 and YBa2Cu4O8 by density functional theory |
| title_fullStr | Charge distribution in YBa2Cu3O7 and YBa2Cu4O8 by density functional theory |
| title_full_unstemmed | Charge distribution in YBa2Cu3O7 and YBa2Cu4O8 by density functional theory |
| title_short | Charge distribution in YBa2Cu3O7 and YBa2Cu4O8 by density functional theory |
| title_sort | charge distribution in yba2cu3o7 and yba2cu4o8 by density functional theory |
| url | http://psasir.upm.edu.my/id/eprint/55275/ http://psasir.upm.edu.my/id/eprint/55275/ http://psasir.upm.edu.my/id/eprint/55275/1/Charge%20distribution%20in%20YBa2Cu3O7%20and%20YBa2Cu4O8%20by%20density%20functional%20theory.pdf |