Lattice and magnetism in superconducting compounds Ca1-xKxFe2As2 |
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| Authors: | Ma Huan-Feng Pan Min HuangZheng Qiang Wei-Rong Wang Long Liang Fan-Yan Zhao Yong |
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| Affiliation: | (a) School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610031, China b) Key Laboratory of Magnetic Levitation Technologies and Maglev Trains (Ministry of Education of China), Superconductivity R＆D Center (SRDC), Southwest Jiaotong University, Chengdu 610031, China c) Superconductivity Research Group, School of Materials Science and Engineering, University of New South Wale, Sydney, 2052 NSW, Australia) |
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| Abstract: | ![]()
Based on the density functional theory (DFT), using thescheme of the linearized augmented plane wave and the improved localorbital (APW + lo), the structure, the electronic bands and themagnetism of superconducting compounds Ca1-xkxFe2As2 (x=0, 0.25, 0.5, 0.75, 1) are optimizedand calculated. The calculation results indicate that withK-doping the lengths of the A, b axes can decrease, and the lengthof the c axis, the volume, the energy of spin-down valence bands, andthe DOS at the Fermi level can increase, which leads the magnetic momentof the system to increase. |
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| Keywords: | Ca1-xkxFe2As2 density functionaltheory (DFT) lattice magnetic moment |
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