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Ternary iron selenide K0.8Fe1.6Se2 is an antiferromagnetic semiconductor
Yan, XW; Gao, M; Lu, ZY; Xiang, T; Yan, XW (reprint author), Renmin Univ China, Dept Phys, Beijing 100872, Peoples R China.
2011
发表期刊PHYSICAL REVIEW B
ISSN1098-0121
卷号83期号:23页码:233205
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.
部门归属[Yan, Xun-Wang; Gao, Miao; Lu, Zhong-Yi] Renmin Univ China, Dept Phys, Beijing 100872, Peoples R China; [Yan, Xun-Wang; Xiang, Tao] Chinese Acad Sci, Inst Theoret Phys, Beijing 100190, Peoples R China; [Xiang, Tao] Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China
关键词Superconductivity
学科领域Physics
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
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收录类别SCI
语种英语
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
WOS记录号WOS:000291654500001
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被引频次:81[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2011年知识产出
通讯作者Yan, XW (reprint author), Renmin Univ China, Dept Phys, Beijing 100872, Peoples R China.
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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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