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Lattice and magnetism in superconducting compounds Ca1-xKxFe2As2
麻焕锋, 潘敏, 黄整, 强伟荣, 王龙, 梁方艳, 赵勇
2010 (3):
37401-037401.
doi: 10.1088/1674-1056/19/3/037401
摘要
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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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