The effect of the Wyckoff position of the K atom on the crystal structure and electronic properties of the compound KFe2Se2

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	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
刊名	JOURNAL OF PHYSICS-CONDENSED MATTER
	2012
卷号	24 期号:45 页码:455702
关键词	SUPERCONDUCTIVITY
ISSN号	0953-8984
通讯作者	Yan, XW (reprint author), Anyang Normal Univ, Sch Phys & Elect Engn, Anyang 455000, Henan, South Korea.
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.
学科主题	Physics
收录类别	SCI
资助信息	National Program for Basic Research of MOST [2011CBA00112]; National Natural Science Foundation of China [U1204108]
原文出处	http://dx.doi.org/10.1088/0953-8984/24/45/455702
语种	英语
WOS记录号	WOS:000310571800016
公开日期	2014-04-25
内容类型	期刊论文
源URL	[http://ir.itp.ac.cn/handle/311006/14988]
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	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.
APA	Yan, XW,&Gao, M.(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.