First-principles study of the composition, structure, and stability of the FeO(111) surface

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	First-principles study of the composition, structure, and stability of the FeO(111) surface
	Y. L. Li; K. L. Yao; Z. L. Liu; G. Y. Gao
	2005
发表期刊	Physical Review B
ISSN	1098-0121
卷号	72 期号:15
摘要	We performed systematic full-potential density functional theory studies on all possible (1x1) terminations of the low-index surface (111) of FeO with NaCl (B1) phase and inverse NiAs (iB8) phase, respectively. Applying the concept of first-principles atomistic thermodynamics, we analyze the composition, structure, and stability of the FeO (111) orientation in equilibrium with an arbitrary oxygen environment. The density of states (DOS) of the relaxed FeO (111) surface with B1 structure and inverse B8 (iB8) structure within the studied subset of (1x1) geometries were calculated and compared with the DOS of the bulk FeO with the two structures. The calculations reveal that the (111) surfaces of FeO(B1)-Fe and FeO(B1)-O have metallic and ferromagnetic properties, and they are different from those of the bulk of FeO (B1). While the (111) surfaces of FeO(iB8)-Fe and FeO(iB8)-O show semiconducting and antiferromagnetic properties similar to those of the bulk of FeO(iB8).
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. ccast, world lab, beijing 10080, peoples r china.;yao, kl (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;liyanli128@163.com klyao@hust.edu.cn
关键词	High-pressure Insulating Gap Feo Interfaces Adhesion Oxides Systems Pt(111) Phase
URL	查看原文
WOS记录号	WOS:000232934400152
引用统计	被引频次：24[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/321006/34917
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,et al. First-principles study of the composition, structure, and stability of the FeO(111) surface[J]. Physical Review B,2005,72(15).
APA	Y. L. Li,K. L. Yao,Z. L. Liu,&G. Y. Gao.(2005).First-principles study of the composition, structure, and stability of the FeO(111) surface.Physical Review B,72(15).
MLA	Y. L. Li,et al."First-principles study of the composition, structure, and stability of the FeO(111) surface".Physical Review B 72.15(2005).