Atomic, electronic, and magnetic structure of the Au(100)/Fe3O4(100) interface: Density functional theory study

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	Atomic, electronic, and magnetic structure of the Au(100)/Fe3O4(100) interface: Density functional theory study
	Y. L. Li; K. L. Yao; Q. H. Lu; Z. L. Liu; D. Xi; X. P. Luo; Q. Ning
	2007
发表期刊	Physical Review B
ISSN	1098-0121
卷号	75 期号:16
摘要	The relative stability, the electronic structure, and the magnetic properties of the four models for Au(100)/Fe3O4(100) interface have been studied using density functional theory. From calculations, we find that all the interface energies of the four models are dependent linearly on the O chemical potential. At the same time, we predict the most stable structure of Au(100)/Fe3O4(100) interface. The density of states, the total energies, and the atomic spin magnetic moments of the four interface models are also calculated, which show that the half-metallic properties of bulk Fe3O4 are destroyed in the four models due to the charge transfer between Au layers and the Fe3O4 surface. In addition, from the total energies of the relaxed interface models in three magnetic states corresponding to ferromagnetic, antiferromagnetic, and nonmagnetic, we get the ground states of the four relaxed interface models, respectively.
部门归属	huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. huazhong univ sci & technol, tong ji hosp, 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	Molecular-beam Epitaxy Surface Energies Thin-films Fe3o4 Reconstruction Diffraction
URL	查看原文
WOS记录号	WOS:000246075900048
引用统计	被引频次：9[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/321006/33667
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,Q. H. Lu,et al. Atomic, electronic, and magnetic structure of the Au(100)/Fe3O4(100) interface: Density functional theory study[J]. Physical Review B,2007,75(16).
APA	Y. L. Li.,K. L. Yao.,Q. H. Lu.,Z. L. Liu.,D. Xi.,...&Q. Ning.(2007).Atomic, electronic, and magnetic structure of the Au(100)/Fe3O4(100) interface: Density functional theory study.Physical Review B,75(16).
MLA	Y. L. Li,et al."Atomic, electronic, and magnetic structure of the Au(100)/Fe3O4(100) interface: Density functional theory study".Physical Review B 75.16(2007).