Lattice and magnetism in superconducting compounds Ca1-xKxFe2As2

doi:10.1088/1674-1056/19/3/037401

Abstract Based on the density functional theory (DFT), using the scheme of the linearized augmented plane wave and the improved local orbital (APW + lo), the structure, the electronic bands and the magnetism of superconducting compounds Ca_1-xK_xFe₂As₂ (x = 0, 0.25, 0.5, 0.75, 1) are optimized and calculated. The calculation results indicate that with K-doping the lengths of the a, b axes can decrease, and the length of the c axis, the volume, the energy of spin-down valence bands, and the DOS at the Fermi level can increase, which leads the magnetic moment of the system to increase.

Keywords: Ca_1-xK_xFe₂As₂ density functional theory (DFT) lattice magnetic moment

Received: 30 April 2009
Revised: 15 August 2009
Accepted manuscript online:

PACS:	74.25.Jb	(Electronic structure (photoemission, etc.))
	74.25.Ha	(Magnetic properties including vortex structures and related phenomena)
	71.15.Ap	(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	61.72.up	(Other materials)
	75.30.Cr	(Saturation moments and magnetic susceptibilities)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 50588201), and the National Basic Research Program of China (Grant No. 2007CB616906).

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Ma Huan-Feng(麻焕锋), Pan Min(潘敏), Huang Zheng(黄整), Qiang Wei-Rong(强伟荣), Wang Long(王龙), Liang Fan-Yan(梁方艳), and Zhao Yong(赵勇) Lattice and magnetism in superconducting compounds Ca_1-xK_xFe₂As₂ 2010 Chin. Phys. B 19 037401

[1]	Kamihara Y Watanabe T, Hirano M and Hosono H 2008 J. Am. Chem. Soc. 130 3296
[2]	Takahashi H, Igawa K, Arii K, Kamihara Y, Hirano M and Hosono H 2008Nature 453 376
[3]	Rotter M, Tegel M and Johrendt D 2008 Phys. Rev. Lett. 101 107006
[4]	Chen X H, Wu T, Wu G, Liu R H, Chen H and Fang D F 2008 Nature 453 761
[5]	Chen G F, Li Z, Wu D, Li G, Hu W Z, Dong J, Zheng P, Luo J L and Wang NL 2008 Phys. Rev. Lett. 100 247002
[6]	Yang S, You W L, Gu S J and Lin H Q 2009 Chin. Phys. B 18 2545
[7]	Wen H H, Mu G, Fang L, Yang H and Zhu X Y 2008 Europhysics. Lett. 82 17009
[8]	Rotter M, Tegel M and Johrendt D 2008 Phys. Rev. B 78 020503(R)
[9]	Yan J Q, Kreyssig A, Nandi S, Ni N, Bud'ko S L, Kracher A, McQueeney RJ, McCallum R W, Lograsso T A, Goldman A I and Canfield P C 2008Phys. Rev. B 78 024516
[10]	Krellner C, Caroca-Canales N, Jesche A, Rosner H, Ormeci A and Geibel C2008 Phys. Rev. B 78 100504(R)
[11]	Ni N, Nandi S, Kreyssig A, Goldman A I, Mun E D, Bud'ko S L andCanfield P C 2008 Phys. Rev. B 78 014523
[12]	Boeri L, Dolgov D V and Golubov A A 2008 Phys. Rev. Lett. 101 026403
[13]	Kurmaev E Z, McLeod J A, Buling A, Skorikov N A, Moewes A, Neumann M,Korotin M A, Izyumov Y A, Ni N and Canfield P C 2009 arXiv:cond-mat./0901.2691
[14]	Sj?stedt, Nordstrom L and Singh D J 2000 Solid State Commun . 114 15
[15]	Madsen G K H, Blaba P, Karlheinz Schwarz, Sj?stedt andNordstr?m L 2001 Phys. Rev. B 64 195134
[16]	Blaha P, Schwarz K, Madsen G K H, Kvasnicka D and Luitz J 2001 WIEN2k, An Augmented Plane Wave +Local Orbital Program for Calculating Crystal Properties (TechnUniversity Wien, Austria: Institut für Physikalische andTheoretishce Chemie) ISBN 3-9501031-1-2
[17]	Goldman A I, Argyriou D N, Ouladdiaf B, Chatterji T, Kreyssig A, NandiS, Ni N, Bud'ko S L, Canfield P C and McQueeney R J 2008 Phys.Rev. B 78 100506(R)

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Lattice and magnetism in superconducting compounds Ca1-xKxFe2As2

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Lattice and magnetism in superconducting compounds Ca_1-xK_xFe₂As₂