Electronic structures of ternary iron arsenides AFe${}_2$As${}_2$ (A=Ba, Ca, or Sr)

Abstract

We have studied the electronic and magnetic structures of the ternary iron arsenides AFe${}_2$As${}_2$ (A = Ba, Ca, or Sr) using the first-principles density functional theory. The ground states of these compounds are in a collinear antiferromagnetic order, resulting from the interplay between the nearest and the next-nearest neighbor superexchange antiferromagnetic interactions bridged by As $4p$ orbitals. The correction from the spin-orbit interaction to the band structure is small. The pressure can reduce dramatically the magnetic moment and diminish the collinear antiferromagnetic order. Based on the calculations, we propose that the low energy dynamics of these materials is described effectively by a $t-J_H-J_1-J_2$-type model.

published version with 26 pages, 14 figures. The electronic band structures and magnetic orders and properties of all three "122" AFe2As2 are reported. An effective model of $t-J_H-J_1-J_2$-type is proposed to describe the low energy dynamics of these materials

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• Hole and Electron Contributions to the Transport Properties of Ba(Fe_(1-x)Ru_x)_2As_2 Single Crystals
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• Band-dependent Quasiparticle Dynamics in Single Crystals of the Ba${}_{0.6}$K${}_{0.4}$Fe${}_2$As${}_2$ Superconductor Revealed by Pump-Probe Spectroscopy
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• Universal behavior of the upper critical field in iron based superconductors
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• Nernst effect in single crystals of the pnictide superconductor CaFe1.92Co0.08As2 and parent compound CaFe2As2
• Microscopic coexistence of antiferromagnetic order and superconductivity in Ba${}_{0.77}$K${}_{0.23}$Fe${}_2$As${}_2$
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• Gap structure in the electron-doped Iron-Arsenide Superconductor Ba(Fe0.92Co0.08)2As2: low-temperature specific heat study
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• Nonequilibrium Quasiparticle Relaxation Dynamics in Single Crystals of Hole and Electron doped BaFe${}_2$As${}_2$
• Nematic antiferromagnetic states in bulk FeSe
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• Electronic excitations of magnetic impurity state in diluted magnetic semiconductor (Ga,Mn)As
• Strong coupling between Eu2+ spins and Fe2As2 layers in EuFe1.9Co0.1As2 observed with NMR
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• Electronic structure of Ni-doped EuRbFe${}_4$As${}_4$: Unique crystal field splitting and multiband RKKY interactions
• Superconductivity mediated by the antiferromagnetic spin-wave in chalcogenide iron-base superconductors
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• Magnetism and superconductivity in the layered hexagonal transition metal pnictides
• Structural and superconducting properties in LaFeAs1-xSbxO1-yFy
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• Comprehensive study of out-of-plane transport properties in BaFe${}_2$As${}_2$: Three-dimensional electronic state and effect of chemical substitution
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• Constraints on the total coupling strength to bosons in iron based superconductors
• AFeSe2 (A=Tl, K, Rb, or Cs): Iron-based superconducting analog of the cuprates
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• Fermi-surface reconstruction involving two Van Hove singularities across the antiferromagnetic transition in BaFe2As2
• Effect of the Wyckoff position of K atom on the crystal structure and electronic properties of KFe${}_2$Se${}_2$ compound
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• Elastic theory for the vortex-lattice melting in iron-based high-Tc superconductors
• Two-orbital quantum spin model of magnetism in the iron pnictides