Electronic and magnetic structures of chain structured iron selenide compounds

doi:10.1007/s11467-014-0428-y

Front. Phys.

2014, Vol. 9

Issue (4) : 465-471 https://doi.org/10.1007/s11467-014-0428-y

RESEARCH ARTICLE

Electronic and magnetic structures of chain structured iron selenide compounds

Wei Li^1,²,Chandan Setty³,X. H. Chen⁴,Jiangping Hu^5,^3,^*(

)

1. State Key Laboratory of Functional Materials for Informatics and Shanghai Center for Superconductivity, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai 200050, China
2. Department of Physics and State Key Laboratory of Surface Physics, Fudan University, Shanghai 200433, China
3. Department of Physics, Purdue University, West Lafayette, IA 47907, USA
4. Hefei National Laboratory for Physical Science at Microscale and Department of Physics, University of Science and Technology of China, Hefei 230026, China
5. Beijing National Laboratory for Condensed Matter Physics, and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

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Abstract

Electronic and magnetic structures of iron selenide compounds Ce₂O₂FeSe₂ (2212*) and BaFe₂Se₃ (123*) are studied by the first-principles calculations. We find that while all these compounds are composed of one-dimensional (1D) Fe chain (or ladder) structures, their electronic structures are not close to be quasi-1D. The magnetic exchange couplings between two nearest-neighbor (NN) chains in 2212*and between two NN two-leg-ladders in 123*are both antiferromagnetic (AFM), which is consistent with the presence of significant third NN AFM coupling, a common feature shared in other iron-chalcogenides, FeTe (11*) and K_yFe_2-_xSe₂ (122*). In magnetic ground states, each Fe chain of 2212*is ferromagnetic and each two-leg ladder of 123*form a block-AFM structure. We suggest that all magnetic structures in iron-selenide compounds can be unified into an extended J₁–J₂–J₃ model. Spin-wave excitations of the model are calculated and can be tested by future experiments on these two systems.

Keywords first-principles calculations magnetism spin-wave excitations

Corresponding Author(s): Jiangping Hu

Issue Date: 26 August 2014

Cite this article:

Wei Li,Chandan Setty,X. H. Chen, et al. Electronic and magnetic structures of chain structured iron selenide compounds[J]. Front. Phys. , 2014, 9(4): 465-471.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-014-0428-y
https://academic.hep.com.cn/fop/EN/Y2014/V9/I4/465

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