Ternary iron selenide K0.8Fe1.6Se2 is an antiferromagnetic semiconductor

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	Yan, XW; Gao, M; Lu, ZY; Xiang, T; Yan, XW (reprint author), Renmin Univ China, Dept Phys, Beijing 100872, Peoples R China.
	Ternary iron selenide K0.8Fe1.6Se2 is an antiferromagnetic semiconductor
发表期刊	PHYSICAL REVIEW B
语种	英语
关键词	Superconductivity
摘要	We have studied electronic and magnetic structures of K0.8+xFe1.6Se2 by performing the first-principles electronic structure calculations. The ground state of the Fe-vacancies ordered K0.8Fe1.6Se2 is found to be a quasi-two-dimensional blocked checkerboard antiferromagnetic (AFM) semiconductor with an energy gap of 594 meV and a large ordering magnetic moment of 3.37 mu B for each Fe atom, in excellent agreement with the neutron-scattering measurement. The underlying mechanism is the chemical-bonding-driven tetramer lattice distortion. K0.8+xFe1.6Se2 with finite x is a doped AFM semiconductor with low conducting carrier concentration, which is approximately proportional to the excess potassium content, consistent qualitatively with the infrared observation. Our study reveals the importance of the interplay between antiferromagnetism and superconductivity in these materials. This suggests that K0.8Fe1.6Se2, instead of KFe2Se2, should be regarded as a parent compound from which the superconductivity emerges upon electron or hole doping.
	2011
ISSN	1098-0121
卷号	83 期号:23 页码:233205
学科领域	Physics
收录类别	SCI
项目资助者	National Natural Science Foundation of China; MOST, China ; National Natural Science Foundation of China; MOST, China ; National Natural Science Foundation of China; MOST, China ; National Natural Science Foundation of China; MOST, China
引用统计	被引频次：82[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.itp.ac.cn/handle/311006/14333
专题	理论物理所科研产出_SCI论文
通讯作者	Yan, XW (reprint author), Renmin Univ China, Dept Phys, Beijing 100872, Peoples R China.
推荐引用方式 GB/T 7714	Yan, XW,Gao, M,Lu, ZY,et al. Ternary iron selenide K0.8Fe1.6Se2 is an antiferromagnetic semiconductor[J]. PHYSICAL REVIEW B,2011,83(23):233205.
APA	Yan, XW,Gao, M,Lu, ZY,Xiang, T,&Yan, XW .(2011).Ternary iron selenide K0.8Fe1.6Se2 is an antiferromagnetic semiconductor.PHYSICAL REVIEW B,83(23),233205.
MLA	Yan, XW,et al."Ternary iron selenide K0.8Fe1.6Se2 is an antiferromagnetic semiconductor".PHYSICAL REVIEW B 83.23(2011):233205.

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