CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Lattice and magnetism in superconducting compounds Ca1-xKxFe2As2 |
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
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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 Ca1-xKxFe2As2 (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.
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Received: 30 April 2009
Revised: 15 August 2009
Accepted manuscript online:
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PACS:
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74.25.Jb
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(Electronic structure (photoemission, etc.))
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74.25.Ha
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(Magnetic properties including vortex structures and related phenomena)
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71.15.Ap
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(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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61.72.up
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(Other materials)
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75.30.Cr
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(Saturation moments and magnetic susceptibilities)
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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). |
Cite this article:
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 Ca1-xKxFe2As2 2010 Chin. Phys. B 19 037401
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