Stability and electronic structure of BiFeO(3) (111) polar surfaces by first-principle calculations

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	Stability and electronic structure of BiFeO(3) (111) polar surfaces by first-principle calculations
	L. Zhu; K. L. Yao; Z. L. Liu; D. H. Zhang
	2009
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 BiFeO(3) (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 BiFeO(3) (111) surface were calculated and compared with that of the bulk BiFeO(3). The ground-state electronic property of ferroelectric BiFeO(3) is found to be insulating and antiferromagnetic, but the BiFeO(3) (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.
部门归属	[zhu, l.] huazhong univ sci & technol, sch optoelect sci & engn, wuhan 430074, peoples r china. [zhu, l.; yao, k. l.; liu, z. l.; zhang, d. h.] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [yao, k. l.] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;zhu, l (reprint author), huazhong univ sci & technol, sch optoelect sci & engn, wuhan 430074, peoples r china;wl-zl41@163.com klyao@hust.edu.cn
关键词	Multiferroic Materials Surface Dft Electronic Structure Ferroelectricity Srtio3(100) Relaxation Principles Crystal Spectra Domains
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32633
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. Zhu,K. L. Yao,Z. L. Liu,et al. Stability and electronic structure of BiFeO(3) (111) polar surfaces by first-principle calculations[J]. Physics Letters A,2009,373(27-28):2374-2381.
APA	L. Zhu,K. L. Yao,Z. L. Liu,&D. H. Zhang.(2009).Stability and electronic structure of BiFeO(3) (111) polar surfaces by first-principle calculations.Physics Letters A,373(27-28),2374-2381.
MLA	L. Zhu,et al."Stability and electronic structure of BiFeO(3) (111) polar surfaces by first-principle calculations".Physics Letters A 373.27-28(2009):2374-2381.