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
发表期刊	Physical Review B
ISSN	1098-0121
卷号	74 期号:3
摘要	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.
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. 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
关键词	Leed Crystallography Electronic-structure Diffraction Transition Magnetite
URL	查看原文
WOS记录号	WOS:000239426700116
引用统计	被引频次：78[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/321006/34774
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. 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).