Electronic structures of ternary iron arsenides A Fe 2 As 2 ( A = Ba, Ca, or Sr)

doi:10.1007/s11467-009-0076-9

Front. Phys.

2010, Vol. 5

Issue (2) : 150-160 https://doi.org/10.1007/s11467-009-0076-9

Electronic structures of ternary iron arsenides A Fe 2 As 2 ( A = Ba, Ca, or Sr)

Feng-jie MA(马锋杰)^1,2,Zhong-yi LU(卢仲毅)¹,Tao XIANG(向涛)^3,2

1. Department of Physics, Renmin University of China, Beijing 100872, China; 2. Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing 100190, China; 3. Institute of Physics, Chinese Academy of Sciences, Beijing 100190, 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−J₁−J₂-type model [arXiv: 0806.3526v2, 2008].

Keywords iron arsenides superconductor first-principles density functional theory electronic structure magnetic structure superexchange antiferromagnetic interaction

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Issue Date: 05 June 2010

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Feng-jie MA(马锋杰),Zhong-yi LU(卢仲毅),Tao XIANG(向涛). Electronic structures of ternary iron arsenides A Fe 2 As 2 ( A = Ba, Ca, or Sr)[J]. Front. Phys. , 2010, 5(2): 150-160.

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https://academic.hep.com.cn/fop/EN/10.1007/s11467-009-0076-9
https://academic.hep.com.cn/fop/EN/Y2010/V5/I2/150

	Part of the calculations presented in this paperhad been first reported in our paper, arXiv:0806.3526v2, 2008
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