Electronic structures and magnetic orders of Fe-vacancies ordered ternary iron selenides TlFe$_{1.5}$Se$_2$ and AFe$_{1.5}$Se$_2$ (A=K, Rb, or Cs)

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

doi:10.1103/PhysRevLett.106.087005

paper

Electronic structures and magnetic orders of Fe-vacancies ordered ternary iron selenides TlFe $_{1.5}$ Se $_{2}$ and AFe $_{1.5}$ Se $_{2}$ (A=K, Rb, or Cs)

arXiv:1012.6015 · doi:10.1103/PhysRevLett.106.087005

Abstract

By the first-principles electronic structure calculations, we find that the ground state of the Fe-vacancies ordered TlFe $_{1.5}$ Se $_{2}$ is a quasi-two-dimensional collinear antiferromagnetic semiconductor with an energy gap of 94 meV, in agreement with experimental measurements. This antiferromagnetic order is driven by the Se-bridged antiferromagnetic superexchange interactions between Fe moments. Similarly, we find that crystals AFe $_{1.5}$ Se $_{2}$ (A=K, Rb, or Cs) are also antiferromagnetic semiconductors but with a zero-gap semiconducting state or semimetallic state nearly degenerated with the ground states. Thus rich physical properties and phase diagrams are expected.

Add results about AFe $_{1.5}$ Se $_{2}$ (A=K, Rb, or Cs);4 pages and 7 figures

Electronic structures and magnetic orders of Fe-vacancies ordered ternary iron selenides TlFe $_{1.5}$ Se $_{2}$ and AFe $_{1.5}$ Se $_{2}$ (A=K, Rb, or Cs)

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Electronic structures and magnetic orders of Fe-vacancies ordered ternary iron selenides TlFe1.5​Se2​ and AFe1.5​Se2​ (A=K, Rb, or Cs)

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Electronic structures and magnetic orders of Fe-vacancies ordered ternary iron selenides TlFe $_{1.5}$ Se $_{2}$ and AFe $_{1.5}$ Se $_{2}$ (A=K, Rb, or Cs)