Lattice and magnetism in superconducting compounds Ca1-xKxFe2As2

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

中国物理B ›› 2010, Vol. 19 ›› Issue (3): 37401-037401.doi: 10.1088/1674-1056/19/3/037401

Lattice and magnetism in superconducting compounds Ca_1-xK_xFe₂As₂

潘敏¹, 梁方艳¹, 赵勇², 麻焕锋³, 黄整³, 强伟荣³, 王龙³

(1)Key Laboratory of Magnetic Levitation Technologies and Maglev Trains (Ministry of Education of China), Superconductivity R{&}D Center (SRDC), Southwest Jiaotong University, Chengdu 610031, China; (2)Key Laboratory of Magnetic Levitation Technologies and Maglev Trains (Ministry of Education of China), Superconductivity R{&}D Center (SRDC), Southwest Jiaotong University, Chengdu 610031, China;Superconductivity Research Group, School of Materials Scienc; (3)School of Physical Science and Technology, Southwest Jiaotong University,Chengdu 610031, China

收稿日期:2009-04-30 修回日期:2009-08-15 出版日期:2010-03-15 发布日期:2010-03-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 50588201), and the National Basic Research Program of China (Grant No. 2007CB616906).

Lattice and magnetism in superconducting compounds Ca_1-xK_xFe₂As₂

Ma Huan-Feng(麻焕锋)^a), Pan Min(潘敏)^b), Huang Zheng(黄整)^a), Qiang Wei-Rong(强伟荣)^a), Wang Long(王龙)^a), Liang Fan-Yan(梁方艳)^b), and Zhao Yong(赵勇)^b)c)^†

^a School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610031, China; ^b Key Laboratory of Magnetic Levitation Technologies and Maglev Trains (Ministry of Education of China), Superconductivity R{&}D Center (SRDC), Southwest Jiaotong University, Chengdu 610031, China; ^c Superconductivity Research Group, School of Materials Science and Engineering,
University of New South Wale, Sydney, 2052 NSW, Australia

Received:2009-04-30 Revised:2009-08-15 Online:2010-03-15 Published:2010-03-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 50588201), and the National Basic Research Program of China (Grant No. 2007CB616906).

摘要/Abstract

摘要： 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.

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.

Key words: Ca_1-xK_xFe₂As₂, density functional theory (DFT), lattice, magnetic moment

中图分类号: (Electronic structure (photoemission, etc.))

74.25.Jb

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)

麻焕锋, 潘敏, 黄整, 强伟荣, 王龙, 梁方艳, 赵勇. Lattice and magnetism in superconducting compounds Ca_1-xK_xFe₂As₂[J]. 中国物理B, 2010, 19(3): 37401-037401.

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[J]. Chin. Phys. B, 2010, 19(3): 37401-037401.

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Lattice and magnetism in superconducting compounds Ca_1-xK_xFe₂As₂

Lattice and magnetism in superconducting compounds Ca_1-xK_xFe₂As₂

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