Abstract
We have studied the electronic and magnetic structures of the ternary iron arsenides AFe2As2 (A = Ba, Ca, or Sr) using the first-principles density functional theory. The ground states of these compounds are in a collinear antiferromagnetic order, resulting from the interplay between the nearest and the next-nearest neighbor superexchange antiferromagnetic interactions bridged by As 4p orbitals. The correction from the spin-orbit interaction to the electronic band structure is given. The pressure can reduce dramatically the magnetic moment and diminish the collinear antiferromagnetic order. Based on the calculations, we propose that the low energy dynamics of these materials can be described effectively by a t-J H -J 1-J 2-type model [2008, arXiv: 0806.3526v2].
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Part of the calculations presented in this paper had been first reported in our paper, 2008, arXiv: 0806.3526v2
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Ma, Fj., Lu, Zy. & Xiang, T. Electronic structures of ternary iron arsenides AFe2As2 (A = Ba, Ca, or Sr). Front. Phys. China 5, 150–160 (2010). https://doi.org/10.1007/s11467-009-0076-9
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DOI: https://doi.org/10.1007/s11467-009-0076-9
Keywords
- iron arsenides superconductor
- first-principles density functional theory
- electronic structure
- magnetic structure
- superexchange antiferromagnetic interaction