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Chin. Phys. B, 2010, Vol. 19(3): 037401    DOI: 10.1088/1674-1056/19/3/037401
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

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
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 (= 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:  Ca1-xKxFe2As2      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).

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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