
Lattice and magnetism in superconducting compounds Ca_{1x}K_{x}Fe_{2}As_{2}
Ma HuanFeng(麻焕锋), Pan Min(潘敏), Huang Zheng(黄整), Qiang WeiRong(强伟荣), Wang Long(王龙), Liang FanYan(梁方艳), and Zhao Yong(赵勇)
Chin. Phys. B, 2010, 19 (3):
037401.
DOI: 10.1088/16741056/19/3/037401
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 Ca_{1x}K_{x}Fe_{2}As_{2} (x = 0, 0.25, 0.5, 0.75, 1) are optimized and calculated. The calculation results indicate that with Kdoping the lengths of the a, b axes can decrease, and the length of the c axis, the volume, the energy of spindown valence bands, and the DOS at the Fermi level can increase, which leads the magnetic moment of the system to increase.
