Electronic and magnetic structures of ternary iron selenides AFe$_2$Se$_2$ (A=K, Cs, or Tl)

Xun-Wang Yan; Miao Gao; Zhong-Yi LU; Tao Xiang

doi:10.1103/PhysRevB.84.054502

Electronic and magnetic structures of ternary iron selenides AFe$_2$Se$_2$ (A=K, Cs, or Tl)

Materials Science 2011-08-11 v1 Strongly Correlated Electrons Superconductivity

Authors: Xun-Wang Yan , Miao Gao , Zhong-Yi LU , Tao Xiang

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Abstract

By the first-principles electronic structure calculations, we find that the ground state of ternary iron selenides AFe $_2$ Se $_2$ (A=K, Cs, or Tl) is in a bi-collinear antiferromagnetic order, in which the Fe local moments ( $\sim2.8\mu_B$ ) align ferromagnetically along a diagonal direction and antiferromagnetically along the other diagonal direction on the Fe-Fe square lattice. This bi-collinear antiferromagnetic order results from the interplay among the nearest, the next nearest, and the next next nearest neighbor superexchange interactions, mediated by Se $4p$ -orbitals.

Keywords

iron selenide first-principles calculation bi-collinear antiferromagnetic order electronic structure magnetic structure superexchange interaction

Cite

@article{arxiv.1012.5536,
  title  = {Electronic and magnetic structures of ternary iron selenides AFe$_2$Se$_2$ (A=K, Cs, or Tl)},
  author = {Xun-Wang Yan and Miao Gao and Zhong-Yi LU and Tao Xiang},
  journal= {arXiv preprint arXiv:1012.5536},
  year   = {2011}
}

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4 pages and 6 figures

Electronic and magnetic structures of ternary iron selenides AFe$_2$Se$_2$ (A=K, Cs, or Tl)

Abstract

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