First-principles study of the polar (111) surface of Fe3O4

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	First-principles study of the polar (111) surface of Fe3O4
	L. Zhu; K. L. Yao; Z. L. Liu
	2006
Source Publication	Physical Review B
ISSN	1098-0121
Volume	74 Issue:3
Abstract	We performed a systematic full-potential density functional theory study with the generalized gradient and local density approximation+U approaches on five possible (1x1) terminations of the low-index polar (111) surface of Fe3O4. Applying the concepts of first-principles thermodynamics, we analyze the composition, the structure, and the stability of the Fe3O4 (111) orientation at equilibrium with an arbitrary oxygen environment. The densities of states of the unrelaxed and relaxed Fe3O4 (111) surfaces were calculated and compared with that of bulk Fe3O4. The calculations reveal that the Fe-oct2-Fe-tet1-O1-terminated surface is energetically favored, showing metallic properties. The Fe-oct1-O2-terminated surface is more active than the other two Fe-terminated surfaces, showing half-metallic properties, similar to bulk Fe3O4. The Fe-tet1-O1-terminated surface, the O-terminated surfaces, and the surfaces with vacancy defects all show metallic properties.
description.department	huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china. nanjing univ, state key lab coordinat chem, nanjing 210093, peoples r china.;zhu, l (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;wl-zl41@163.com
Keyword	Leed Crystallography Electronic-structure Diffraction Transition Magnetite
URL	查看原文
WOS ID	WOS:000239426700116
Citation statistics	Cited Times:78[WOS] [WOS Record] [Related Records in WOS]
Document Type	期刊论文
Identifier	http://ir.imr.ac.cn/handle/321006/34774
Collection	中国科学院金属研究所
Recommended Citation GB/T 7714	L. Zhu,K. L. Yao,Z. L. Liu. First-principles study of the polar (111) surface of Fe3O4[J]. Physical Review B,2006,74(3).
APA	L. Zhu,K. L. Yao,&Z. L. Liu.(2006).First-principles study of the polar (111) surface of Fe3O4.Physical Review B,74(3).
MLA	L. Zhu,et al."First-principles study of the polar (111) surface of Fe3O4".Physical Review B 74.3(2006).

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