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Lattice and magnetism in superconducting compounds Ca1-xKxFe2As2
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)
Chin. Phys. B, 2010, 19 (3):
037401.
DOI: 10.1088/1674-1056/19/3/037401
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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