Electronic structures of ternary iron arsenides AFe2As2 (A = Ba, Ca, or Sr) |
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Authors: | Feng-jie Ma Zhong-yi Lu and Tao Xiang |
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Institution: | (1) Fujian Key Laboratory of Semiconductor Materials and Applications, Department of Physics, Xiamen University, Xiamen, 361005, P.R. China |
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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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Keywords: | |
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