Structure, stability and magnetic properties of the Fe3O4(110) surface: Density functional theory study - Discussion

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	Structure, stability and magnetic properties of the Fe3O4(110) surface: Density functional theory study - Discussion
	Y. L. Li; K. L. Yao; Z. L. Liu
	2007
发表期刊	Surface Science
ISSN	0039-6028
卷号	601 期号:3 页码:876-882
摘要	Six surface models for the Fe3O4(110) surface were studied using the density functional theory (DFT), namely the AB-terminated surface (AB model), the AB-terminated with Fe-A vacancy (AB-Fe-A vac model), the AB-terminated with Fe-B vacancy (AB-Fe-B vac model), the B-terminated surface (B model), the B-terminated surface with Fe-B vacancy (B-Fe-B vac model), and the B-terminated surface with O vacancy (B-O vac model). Here, A and B denoted the Fe cations in tetrahedrally (Fe-A) and octahedrally (Fe-B) coordinated interstices. The stability, the electronic structure and the magnetic properties of the six surface models were also calculated. The results predict that the B-O vac model is more stable than other surface models. The half-metallic property remains in the AB and B models, while the other four surface models exhibit metallic properties. At the same time, the AB, AB-Fe-A vac, AB-Fe-B vac, B and the B-Fe-B vac models have ferrimagnetic properties, while the B-O vac model has antiferromagnetic property. (c) 2006 Elsevier B.V. All rights reserved.
部门归属	huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;li, yl (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;liyanli128@163.com klyao@hust.edu.cn
关键词	Density Functional Theory Surface Electron Density Of States Magnetic Properties 1st-principles
URL	查看原文
WOS记录号	WOS:000244372900041
引用统计	被引频次：27[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/321006/33666
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. L. Li,K. L. Yao,Z. L. Liu. Structure, stability and magnetic properties of the Fe3O4(110) surface: Density functional theory study - Discussion[J]. Surface Science,2007,601(3):876-882.
APA	Y. L. Li,K. L. Yao,&Z. L. Liu.(2007).Structure, stability and magnetic properties of the Fe3O4(110) surface: Density functional theory study - Discussion.Surface Science,601(3),876-882.
MLA	Y. L. Li,et al."Structure, stability and magnetic properties of the Fe3O4(110) surface: Density functional theory study - Discussion".Surface Science 601.3(2007):876-882.