Lattice and magnetism in superconducting compounds Ca_(1-x)K_xFe_2As_2  

作　　者：麻焕锋 潘敏 黄整 强伟荣 王龙 梁方艳 赵勇 

机构地区：[1]School of Physical Science and Technology,Southwest Jiaotong University [2]Key Laboratory of Magnetic Levitation Technologies and Maglev Trains(Ministry of Education of China),Superconductivity R&D Center(SRDC),Southwest Jiaotong University [3]Superconductivity Research Group,School of Materials Science and Engineering, University of New South Wale,Sydney,2052 NSW,Australia

出　　处：《Chinese Physics B》2010年第3期508-512,共5页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China (Grant No. 50588201);the National Basic Research Program of China (Grant No. 2007CB616906)

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 Cax-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.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 Cax-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.

关 键 词：Ca1-xKxFe2As2 density functional theory （DFT） LATTICE magnetic moment. 

分 类 号：O482.5[理学—固体物理]