Density functional theory plus U study of vacancy formations in bismuth ferrite
First-principles density functional theory plus U study on the formation enthalpy of BiFeO3 and the intrinsic vacancies was performed. The formation enthalpy of BiFeO3 from oxides is only -0.2 eV, indicating that BiFeO3 could easily decompose into Bi2O3 and Fe2O3 under thermal or electrical stresses...
| Main Authors: | , , , |
|---|---|
| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2011
|
| Subjects: | |
| Online Access: | https://hdl.handle.net/10356/92053 http://hdl.handle.net/10220/6851 |
| _version_ | 1811686498953592832 |
|---|---|
| author | Zhang, Zhen Wu, Ping Chen, Lang Wang, Junling |
| author2 | School of Materials Science & Engineering |
| author_facet | School of Materials Science & Engineering Zhang, Zhen Wu, Ping Chen, Lang Wang, Junling |
| author_sort | Zhang, Zhen |
| collection | NTU |
| description | First-principles density functional theory plus U study on the formation enthalpy of BiFeO3 and the intrinsic vacancies was performed. The formation enthalpy of BiFeO3 from oxides is only -0.2 eV, indicating that BiFeO3 could easily decompose into Bi2O3 and Fe2O3 under thermal or electrical stresses. It is found that the vacancy induced local distortions have insignificant effect on the ferroelectric property, thanks to the high stability of the ferroelectric configuration in BiFeO3. Moreover, Bi and Fe vacancies have comparable formation energies, and become dominant in the oxygen rich conditions, leading to p-type conductivity. |
| first_indexed | 2024-10-01T05:01:23Z |
| format | Journal Article |
| id | ntu-10356/92053 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T05:01:23Z |
| publishDate | 2011 |
| record_format | dspace |
| spelling | ntu-10356/920532023-07-14T15:57:10Z Density functional theory plus U study of vacancy formations in bismuth ferrite Zhang, Zhen Wu, Ping Chen, Lang Wang, Junling School of Materials Science & Engineering DRNTU::Engineering::Materials::Microelectronics and semiconductor materials::Thin films DRNTU::Engineering::Materials::Magnetic materials First-principles density functional theory plus U study on the formation enthalpy of BiFeO3 and the intrinsic vacancies was performed. The formation enthalpy of BiFeO3 from oxides is only -0.2 eV, indicating that BiFeO3 could easily decompose into Bi2O3 and Fe2O3 under thermal or electrical stresses. It is found that the vacancy induced local distortions have insignificant effect on the ferroelectric property, thanks to the high stability of the ferroelectric configuration in BiFeO3. Moreover, Bi and Fe vacancies have comparable formation energies, and become dominant in the oxygen rich conditions, leading to p-type conductivity. Published version 2011-07-05T04:08:28Z 2019-12-06T18:16:33Z 2011-07-05T04:08:28Z 2019-12-06T18:16:33Z 2010 2010 Journal Article Zhang, Z., Wu, P., Chen, L., & Wang, J. (2010). Density functional theory plus U study of vacancy formations in bismuth ferrite. Applied Physics Letters, 96. https://hdl.handle.net/10356/92053 http://hdl.handle.net/10220/6851 10.1063/1.3447369 en Applied physics letters © 2010 American Institute of Physics. This paper was published in Applied Physics Letters and is made available as an electronic reprint (preprint) with permission of American Institute of Physics. The paper can be found at the following DOI: http://dx.doi.org/10.1063/1.3447369. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law. application/pdf |
| spellingShingle | DRNTU::Engineering::Materials::Microelectronics and semiconductor materials::Thin films DRNTU::Engineering::Materials::Magnetic materials Zhang, Zhen Wu, Ping Chen, Lang Wang, Junling Density functional theory plus U study of vacancy formations in bismuth ferrite |
| title | Density functional theory plus U study of vacancy formations in bismuth ferrite |
| title_full | Density functional theory plus U study of vacancy formations in bismuth ferrite |
| title_fullStr | Density functional theory plus U study of vacancy formations in bismuth ferrite |
| title_full_unstemmed | Density functional theory plus U study of vacancy formations in bismuth ferrite |
| title_short | Density functional theory plus U study of vacancy formations in bismuth ferrite |
| title_sort | density functional theory plus u study of vacancy formations in bismuth ferrite |
| topic | DRNTU::Engineering::Materials::Microelectronics and semiconductor materials::Thin films DRNTU::Engineering::Materials::Magnetic materials |
| url | https://hdl.handle.net/10356/92053 http://hdl.handle.net/10220/6851 |
| work_keys_str_mv | AT zhangzhen densityfunctionaltheoryplusustudyofvacancyformationsinbismuthferrite AT wuping densityfunctionaltheoryplusustudyofvacancyformationsinbismuthferrite AT chenlang densityfunctionaltheoryplusustudyofvacancyformationsinbismuthferrite AT wangjunling densityfunctionaltheoryplusustudyofvacancyformationsinbismuthferrite |