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	Bonding in the "111" type ferropnictide superconductor lifeas
	Li, Zhi1; Tse, J. S.2; Jin, C. Q.1
刊名	Journal of superconductivity and novel magnetism
	2010-07-01
卷号	23期号:5页码:579-581
关键词	"111" type iron arsenide superconductors First principle calculations Itinerant magnetism
ISSN号	1557-1939
DOI	10.1007/s10948-010-0735-7
通讯作者	Jin, c. q.(jin@aphy.iphy.ac.cn)
英文摘要	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.
WOS关键词	ELECTRON LOCALIZATION
WOS研究方向	Physics
WOS类目	Physics, Applied ; Physics, Condensed Matter
语种	英语
出版者	SPRINGER
WOS记录号	WOS:000278546800003
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2373743
专题	物理研究所
通讯作者	Jin, C. Q.
作者单位	1.Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China 2.Univ Saskatchewan, Dept Phys & Engn Phys, Saskatoon, SK S7N 5E2, Canada
推荐引用方式 GB/T 7714	Li, Zhi,Tse, J. S.,Jin, C. Q.. Bonding in the "111" type ferropnictide superconductor lifeas[J]. Journal of superconductivity and novel magnetism,2010,23(5):579-581.
APA	Li, Zhi,Tse, J. S.,&Jin, C. Q..(2010).Bonding in the "111" type ferropnictide superconductor lifeas.Journal of superconductivity and novel magnetism,23(5),579-581.
MLA	Li, Zhi,et al."Bonding in the "111" type ferropnictide superconductor lifeas".Journal of superconductivity and novel magnetism 23.5(2010):579-581.

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