Physics – Condensed Matter – Materials Science
Scientific paper
2009-05-20
J. Phys.: Condens. Matter 21 (2009) 115701
Physics
Condensed Matter
Materials Science
Scientific paper
10.1088/0953-8984/21/11/115701
We use the state-of-the-arts density-functional-theory method to study various magnetic orders and their effects on the electronic structures of the FeSe. Our calculated results show that, for the spins of the single Fe layer, the striped antiferromagnetic orders with distortion are more favorable in total energy than the checkerboard antiferromagnetic orders with tetragonal symmetry, which is consistent with known experimental data, and the inter-layer magnetic interaction is very weak. We investigate the electronic structures and magnetic property of the distorted phases. We also present our calculated spin coupling constants and discuss the reduction of the Fe magnetic moment by quantum many-body effects. These results are useful to understand the structural, magnetic, and electronic properties of FeSe, and may have some helpful implications to other FeAs-based materials.
Guo San-Dong
Li Yong-Feng
Liu Bang-Gui
Xu Ye-Chuan
Zhu Li-Fang
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