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

paper

Electronic and magnetic structures of ternary iron selenides AFe $_{2}$ Se $_{2}$ (A=K, Cs, or Tl)

arXiv:1012.5536 · doi:10.1103/PhysRevB.84.054502

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 ( $\sim 2.8 μ_{B}$ ) 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 $4 p$ -orbitals.

arXiv comment4 pages and 6 figures

References in corpus (13)

Superconductivity at 38 K in the iron arsenide (Ba1-xKx)Fe2As2
Incommensurate magnetic order in the alpha-Fe(Te,Se) superconductor systems
First-order magnetic and structural phase transitions in Fe $_{1 + y}$ Se $_{x}$ Te $_{1 - x}$
Fe-based high temperature superconductivity with Tc=31K bordering an insulating antiferromagnet in (Tl,K)FexSe2 Crystals
Superconductivity at 32 K in single crystal Rb $_{0.78}$ Fe $_{2}$ Se $_{1.78}$ }
Synthesis and crystal growth of Cs0.8(FeSe0.98)2: a new iron-based superconductor with Tc=27K
Bi-collinear antiferromagnetic order in the tetragonal $α$ -FeTe
Antiferromagnetic superexchange interactions in LaOFeAs
Electronic structures of ternary iron arsenides AFe $_{2}$ As $_{2}$ (A=Ba, Ca, or Sr)
Theory of Magnetic Order in $F e_{1 + y} T e_{1 - x} S e_{x}$
Spin liquid phase for the frustrated Quantum Heisenberg Antiferromagnet on a square lattice
Density Functional Study of the Over-Doped Iron Chalcogenide: TlFe $_{2}$ Se $_{2}$ with ThCr $_{2}$ Si $_{2}$ structure
Pressure- and temperature-induced structural phase transitions of CaFe $_{2}$ As $_{2}$ and BaFe $_{2}$ As $_{2}$ studied in the Hund's rule correlation picture

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Electronic and magnetic structures of ternary iron selenides AFe2​Se2​ (A=K, Cs, or Tl)

Abstract

References in corpus (13)

Cited by in corpus (36)

Electronic and magnetic structures of ternary iron selenides AFe $_{2}$ Se $_{2}$ (A=K, Cs, or Tl)