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题名: The effect of the Wyckoff position of the K atom on the crystal structure and electronic properties of the compound KFe2Se2
作者: Yan, XW ;  Gao, M
刊名: JOURNAL OF PHYSICS-CONDENSED MATTER
出版日期: 2012
卷号: 24, 期号:45, 页码:455702
关键词: SUPERCONDUCTIVITY
学科分类: Physics
通讯作者: Yan, XW (reprint author), Anyang Normal Univ, Sch Phys & Elect Engn, Anyang 455000, Henan, South Korea.
部门归属: [Yan, Xun-Wang] Anyang Normal Univ, Sch Phys & Elect Engn, Anyang 455000, Henan, South Korea; [Yan, Xun-Wang] Chinese Acad Sci, Inst Theoret Phys, Beijing 100190, Peoples R China; [Gao, Miao] Renmin Univ China, Dept Phys, Beijing 100872, Peoples R China
英文摘要: By means of first-principles electronic structure calculations, we study the effect of the Wyckoff position of the K atom on the crystal and electronic structures of the compound KFe2Se2. When the K atoms take up the Wyckoff positions 2a, 2b and 4c (the related structures of KFe2Se2 are referred to as Struc-2a, Struc-2b and Struc-4c), the calculated lattice constants c lie in the ranges 13.5-14.5, 15.5-16.7 or 18.6-19.1 angstrom respectively. Three concentric cylinder-like Fermi surfaces emerge around Gamma-Z in the Brillouin zone for Struc-2b in the nonmagnetic state, unlike the cases for Struc-2a and Struc-4c. The Fe-Se-Fe angles are 107.8 degrees, 108.8 degrees and 110.7 degrees respectively in the collinear antiferromagnetic state, and the superexchange interactions J(2) between two next neighbor Fe moments are 13.08 meV S-2, 20.75 meV S-2 and 11.86 meV S-2 for the Struc-2a, Struc-2b and Struc-4c structures respectively. Struc-2b and Struc-4c have good correspondence with the newly discovered superconducting phases with T-c = 40 and 30 K in KFe2Se2. Our findings suggest a reasonable approach for achieving an understanding of the existence of multiple superconducting phases in alkali metal intercalated FeSe superconductor.
资助者: National Program for Basic Research of MOST [2011CBA00112]; National Natural Science Foundation of China [U1204108]
收录类别: SCI
原文出处: 查看原文
语种: 英语
WOS记录号: WOS:000310571800016
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/14988
Appears in Collections:理论物理所2012年知识产出_期刊论文

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Yan, XW,Gao, M. The effect of the Wyckoff position of the K atom on the crystal structure and electronic properties of the compound KFe2Se2[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2012,24(45):455702.
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