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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 AuthorZhu, L.(wl-zl41@163.com)
2009-06-22
Source PublicationPHYSICS LETTERS A
ISSN0375-9601
Volume373Issue:27-28Pages:2374-2381
AbstractThe 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.
KeywordMultiferroic materials Surface DFT Electronic structure
Funding OrganizationChina 973 plan ; National Natural Science Foundation of China
DOI10.1016/j.physleta.2009.04.067
Indexed BySCI
Language英语
Funding ProjectChina 973 plan[2006CB921605] ; China 973 plan[2006CB921606] ; National Natural Science Foundation of China[10774051]
WOS Research AreaPhysics
WOS SubjectPhysics, Multidisciplinary
WOS IDWOS:000267348900013
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:9[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/96634
Collection中国科学院金属研究所
Corresponding AuthorZhu, L.
Affiliation1.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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