| Stability and electronic structure of BiFeO3 (111) polar surfaces by first-principle calculations | |
| Zhu, L.1,2; Yao, K. L.2,3; Liu, Z. L.2; Zhang, D. H.2 | |
| Corresponding Author | Zhu, L.(wl-zl41@163.com) |
| 2009-06-22 | |
| Source Publication | PHYSICS LETTERS A
 |
| ISSN | 0375-9601 |
| Volume | 373Issue:27-28Pages:2374-2381 |
| Abstract | The structural and electronic properties of R3c phase BiFeO3 (111) surface were calculated by the full-potential augmented plane wave method within the LSDA + U. It is found that the (111)-Bi/O-3/Feterminated surface is more stable than the O- and Fe-terminated surfaces at the O-poor environment, and (111)-O-3/Fe/Bi-terminated surface is more stable than the Bi- and Fe-terminated surfaces at the O-rich environment. Indeed, the (111)-Fe/Bi/O-3-terminated surface cannot be stabilized, after relaxation it will turn to the Bi-terminated surface. The density of states (DOS) of the relaxed BiFeO3 (111) surface were calculated and compared with that of the bulk BiFeO3. The ground-state electronic property of ferroelectric BiFeO3 is found to be insulating and antiferromagnetic, but the BiFeO3 (111) surface all have metallic properties, and the Fe magnetic moments are coupled ferromagnetically (F) within the pseudocubic (111) planes and antiferromagnetically (AF) between adjacent planes. (C) 2009 Elsevier B.V. All rights reserved. |
| Keyword | Multiferroic materials Surface DFT Electronic structure |
| Funding Organization | China 973 plan ; National Natural Science Foundation of China |
| DOI | 10.1016/j.physleta.2009.04.067 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | China 973 plan[2006CB921605] ; China 973 plan[2006CB921606] ; National Natural Science Foundation of China[10774051] |
| WOS Research Area | Physics |
| WOS Subject | Physics, Multidisciplinary |
| WOS ID | WOS:000267348900013 |
| Publisher | ELSEVIER SCIENCE BV |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/96636 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Zhu, L. |
| Affiliation | 1.Huazhong Univ Sci & Technol, Sch Optoelect Sci & Engn, Wuhan 430074, Peoples R China 2.Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China |
| Recommended Citation GB/T 7714 | Zhu, L.,Yao, K. L.,Liu, Z. L.,et al. Stability and electronic structure of BiFeO3 (111) polar surfaces by first-principle calculations[J]. PHYSICS LETTERS A,2009,373(27-28):2374-2381. |
| APA | Zhu, L.,Yao, K. L.,Liu, Z. L.,&Zhang, D. H..(2009).Stability and electronic structure of BiFeO3 (111) polar surfaces by first-principle calculations.PHYSICS LETTERS A,373(27-28),2374-2381. |
| MLA | Zhu, L.,et al."Stability and electronic structure of BiFeO3 (111) polar surfaces by first-principle calculations".PHYSICS LETTERS A 373.27-28(2009):2374-2381. |
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