
Lattice and magnetism in superconducting compounds Ca_{1x}K_{x}Fe_{2}As_{2}
Ma HuanFeng, Pan Min, HuangZheng, Qiang WeiRong, Wang Long, Liang FanYan, Zhao Yong
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.
