ITP OpenIR  > 理论物理所2012年知识产出
The effect of the Wyckoff position of the K atom on the crystal structure and electronic properties of the compound KFe2Se2
Yan, XW; Gao, M; Yan, XW (reprint author), Anyang Normal Univ, Sch Phys & Elect Engn, Anyang 455000, Henan, South Korea.
2012
发表期刊JOURNAL OF PHYSICS-CONDENSED MATTER
ISSN0953-8984
卷号24期号:45页码:455702
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.
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
关键词Superconductivity
学科领域Physics
资助者National Program for Basic Research of MOST [2011CBA00112]; National Natural Science Foundation of China [U1204108] ; National Program for Basic Research of MOST [2011CBA00112]; National Natural Science Foundation of China [U1204108] ; National Program for Basic Research of MOST [2011CBA00112]; National Natural Science Foundation of China [U1204108] ; National Program for Basic Research of MOST [2011CBA00112]; National Natural Science Foundation of China [U1204108]
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收录类别SCI
语种英语
资助者National Program for Basic Research of MOST [2011CBA00112]; National Natural Science Foundation of China [U1204108] ; National Program for Basic Research of MOST [2011CBA00112]; National Natural Science Foundation of China [U1204108] ; National Program for Basic Research of MOST [2011CBA00112]; National Natural Science Foundation of China [U1204108] ; National Program for Basic Research of MOST [2011CBA00112]; National Natural Science Foundation of China [U1204108]
WOS记录号WOS:000310571800016
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被引频次:7[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/311006/14988
专题理论物理所2012年知识产出
通讯作者Yan, XW (reprint author), Anyang Normal Univ, Sch Phys & Elect Engn, Anyang 455000, Henan, South Korea.
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GB/T 7714
Yan, XW,Gao, M,Yan, XW . 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.
APA Yan, XW,Gao, M,&Yan, XW .(2012).The effect of the Wyckoff position of the K atom on the crystal structure and electronic properties of the compound KFe2Se2.JOURNAL OF PHYSICS-CONDENSED MATTER,24(45),455702.
MLA Yan, XW,et al."The effect of the Wyckoff position of the K atom on the crystal structure and electronic properties of the compound KFe2Se2".JOURNAL OF PHYSICS-CONDENSED MATTER 24.45(2012):455702.
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