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

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	Ternary iron selenide K0.8Fe1.6Se2 is an antiferromagnetic semiconductor
	Xiang, T
刊名	PHYSICAL REVIEW B
	2011
卷号	83 期号:23 页码:233205
关键词	SUPERCONDUCTIVITY
ISSN号	1098-0121
通讯作者	Yan, XW (reprint author), Renmin Univ China, Dept Phys, Beijing 100872, Peoples R China.
英文摘要	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.
学科主题	Physics
收录类别	SCI
资助信息	National Natural Science Foundation of China; MOST, China
原文出处	http://dx.doi.org/10.1103/PhysRevB.83.233205
语种	英语
WOS记录号	WOS:000291654500001
公开日期	2013-05-17
内容类型	期刊论文
源URL	[http://ir.itp.ac.cn/handle/311006/14333]
专题	理论物理研究所_理论物理所1978-2010年知识产出
推荐引用方式 GB/T 7714	Xiang, T. Ternary iron selenide K0.8Fe1.6Se2 is an antiferromagnetic semiconductor[J]. PHYSICAL REVIEW B,2011,83(23):233205.
APA	Xiang, T.(2011).Ternary iron selenide K0.8Fe1.6Se2 is an antiferromagnetic semiconductor.PHYSICAL REVIEW B,83(23),233205.
MLA	Xiang, T."Ternary iron selenide K0.8Fe1.6Se2 is an antiferromagnetic semiconductor".PHYSICAL REVIEW B 83.23(2011):233205.