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

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 ($\sim 2.8{\mu }_B$) 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.

4 pages and 6 figures

References in corpus (9)

• 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${}_{1.78}$}
• Bi-collinear antiferromagnetic order in the tetragonal $\alpha$-FeTe
• Antiferromagnetic superexchange interactions in LaOFeAs
• 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

Cited by in corpus (10)

• Angle-resolved photoemission evidence of s-wave superconducting gap in KxFe2-ySe2 superconductor
• Extraordinary quasiparticle scattering and bandwidth-control by dopants in iron-based superconductors
• Collective modes in multiband superconductors: Raman scattering in iron selenides
• High resolution characterisation of microstructural evolution in Rb${}_x$Fe${}_{2-y}$Se${}_2$ crystals on annealing
• Superconductivity in Uncollapsed Tetragonal LaFe2As2
• Single nonmagnetic impurity resonance in FeSe-based 122-type superconductors as a probe for pairing symmetry
• Fermi surface evolution and checker-board block-spin antiferromagnetism in $A_x$Fe${}_{2-y}$Se${}_2$
• Jackiw-Rebbi-type bound state carrying fractional fermion parity
• First-principles study of the electronic structure of CaKRu${}_4$P${}_4$
• Optical Properties of Iron-Selenide Na${}_{0.27}$K${}_{0.27}$Rb${}_{0.27}$Fe${}_{1.7}$Se${}_2$ Single Crystals