Bonding in the "111" Type Ferropnictide Superconductor LiFeAs

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	Bonding in the "111" Type Ferropnictide Superconductor LiFeAs
	Li, Z ; Tse, JS ; Jin, CQ
刊名	JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
	2010
卷号	23 期号:5 页码:579
关键词	ELECTRON LOCALIZATION
ISSN号	1557-1939
通讯作者	Jin, CQ: Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China.
中文摘要	Recently the electronic structure and magnetism of the "111" type LiFeAs superconductor has been investigated by first principles calculations based on the density functional theory. It is concluded that the system has a metallic striped anti-ferromagnetic ground state with a very small magnetic moment. Moreover, the effect of electronic correlation effect is also found to be weak. This finding is consistent with recent experiments and calculations on similar compounds. A strong covalent interaction has been suggested as a reason for the weak electron correlation. In this paper, the Fe As and Fe Fe interactions are examined from the analysis of the electronic localization function (ELF). Surprisingly, no strong evidence supporting Fe As and Fe Fe covalent bonding is found. A more delocalized electron distribution is observed in the Fe layers. Therefore, the Fe 3d electrons are not as localized in the oxides and therefore the electron correlation effect is small. This is a plausible explanation for the apparent success of the local density approximation (LSDA) describing the weak magnetism in LiFeAs.
收录类别	SCI
资助信息	nsf MOST of China
语种	英语
公开日期	2013-09-17
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/34286]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Li, Z,Tse, JS,Jin, CQ. Bonding in the "111" Type Ferropnictide Superconductor LiFeAs[J]. JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM,2010,23(5):579.
APA	Li, Z,Tse, JS,&Jin, CQ.(2010).Bonding in the "111" Type Ferropnictide Superconductor LiFeAs.JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM,23(5),579.
MLA	Li, Z,et al."Bonding in the "111" Type Ferropnictide Superconductor LiFeAs".JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM 23.5(2010):579.