Stability and electronic structure of BiFeO3 (111) polar surfaces by first-principle calculations

doi:10.1016/j.physleta.2009.04.067

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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
通讯作者	Zhu, L.(wl-zl41@163.com)
	2009-06-22
发表期刊	PHYSICS LETTERS A
ISSN	0375-9601
卷号	373 期号:27-28 页码:2374-2381
摘要	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.
关键词	Multiferroic materials Surface DFT Electronic structure
资助者	China 973 plan ; National Natural Science Foundation of China
DOI	10.1016/j.physleta.2009.04.067
收录类别	SCI
语种	英语
资助项目	China 973 plan[2006CB921605] ; China 973 plan[2006CB921606] ; National Natural Science Foundation of China[10774051]
WOS研究方向	Physics
WOS类目	Physics, Multidisciplinary
WOS记录号	WOS:000267348900013
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：10[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/96636
专题	中国科学院金属研究所
通讯作者	Zhu, L.
作者单位	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
推荐引用方式 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.