Spin fluctuations and superconductivity in a 3D tight-binding model for BaFe2As2

Abstract

Despite the wealth of experimental data on the Fe-pnictide compounds of the KFe2As2-type, K = Ba, Ca, or Sr, the main theoretical work based on multiorbital tight-binding models has been restricted so far to the study of the related 1111 compounds. This can be ascribed to the more three dimensional electronic structure found by ab initio calculations for the 122 materials, making this system less amenable to model development. In addition, the more complicated Brillouin zone (BZ) of the body-centered tetragonal symmetry does not allow a straightforward unfolding of the electronic band structure into an effective 1Fe/unit cell BZ. Here we present an effective 5-orbital tight-binding fit of the full DFT band structure for BaFeAs including the kz dispersions. We compare the 5-orbital spin fluctuation model to one previously studied for LaOFeAs and calculate the RPA enhanced susceptibility. Using the fluctuation exchange approximation to determine the leading pairing instability, we then examine the differences between a strictly two dimensional model calculation over a single kz cut of the BZ and a completely three dimensional approach. We find pairing states quite similar to the 1111 materials, with generic quasi-isotropic pairing on the hole sheets and nodal states on the electron sheets at kz = 0 which however are gapped as the system is hole doped. On the other hand, a substantial kz dependence of the order parameter remains, with most of the pairing strength deriving from processes near kz = pi. These states exhibit a tendency for an enhanced anisotropy on the hole sheets and a reduced anisotropy on the electron sheets near the top of the BZ.

12 pages, 15 figures

References in corpus (43)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Maximally-localized generalized Wannier functions for composite energy bands
• Superconductivity at 38 K in the iron arsenide (Ba1-xKx)Fe2As2
• Unconventional sign-reversing superconductivity in LaFeAsO_(1-x)F_x
• Unconventional pairing originating from disconnected Fermi surfaces in superconducting LaFeAsO${}_{1-x}$F${}_x$}
• Superconductivity at 22 K in Co-doped BaFe2As2 Crystals
• Spin density wave anomaly at 140 K in the ternary iron arsenide BaFe2As2
• Observation of Fermi-surface-dependent nodeless superconducting gaps in Ba0.6K0.4Fe2As2
• Near-degeneracy of several pairing channels in multiorbital models for the Fe-pnictides
• Competing Orders and Spin-Density-Wave Instability in La(O${}_{1-x}$F${}_x$)FeAs
• Pnictogen height as a possible switch between high-T_c nodeless and low-T_c nodal pairings in the iron based superconductors
• Resonant Spin Excitation in the High Temperature Superconductor Ba0.6K0.4Fe2As2
• Electronic Structure and Doping in BaFe${}_2$As${}_2$ and LiFeAs: Density Functional Calculations
• Normal-State Spin Dynamics and Temperature-Dependent Spin Resonance Energy in an Optimally Doped Iron Arsenide Superconductor
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• Evolution from Itinerant Antiferromagnet to Unconventional Superconductor with Fluorine Doping in La(O_{1-x}F_{x})FeAs Revealed by ^{75}As and ^{139}La Nuclear Magnetic Resonance
• ${}^{75}$As NMR studies of superconducting LaO${}_{0.9}$F${}_{0.1}$FeAs
• Two-dimensional resonant magnetic excitation in BaFe1.84Co0.16As2
• Momentum dependence of the superconducting gap in NdFeAsO1-xFx single crystals measured by angle resolved photoemission spectroscopy
• Microwave Penetration Depth and Quasiparticle Conductivity in PrFeAsO_1-y Single Crystals : Evidence for a Full-Gap Superconductor
• Spin-singlet superconductivity with multiple gaps in PrO0.89F0.11FeAs
• Evidence for nodal superconductivity in LaFePO
• Momentum dependence of the superconducting gap in Ba${}_{1-x}$K${}_x$Fe${}_2$As${}_2$
• Superconducting gap symmetry of Ba0.6K0.4Fe2As2 studied by angle-resolved photoemission spectroscopy
• Strong-coupling theory of superconductivity in a degenerate Hubbard model
• Multiple Nodeless Superconducting Gaps in (Ba0.6K0.4)Fe2As2 Superconductor from Angle-Resolved Photoemission Spectroscopy
• Three-dimensional Resonance in superconducting BaFe${}_{1.9}$Ni${}_{0.1}$As${}_2$
• Microwave Surface-Impedance Measurements of the Magnetic Penetration Depth in Single Crystal Ba1-xKxFe2As2 Superconductors: Evidence for a Disorder-Dependent Superfluid Density
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• Doping dependence of heat transport in the iron-arsenide superconductor Ba(Fe${}_{1-x}$Co${}_x$)${}_2$As${}_2$: from isotropic to strongly $k$-dependent gap structure
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• Tightly-bound Cooper pair, quasiparticle kinks and clues on the pairing potential in a high Tc FeAs Superconductor
• Momentum dependence and nodes of the superconducting gap in iron-pnictides
• 19-F NMR Investigation of Iron-pnictide Superconductor LaFeAsO(0.89)F(0.11)
• Pairing symmetry in a two-orbital Hubbard model on a square lattice
• Quasiparticle Heat Transport in Ba${}_{1-x}$K${}_x$Fe${}_2$As${}_2$: Evidence for a k-dependent Superconducting Gap without Nodes
• The London penetration depth in single crystals of Ba(Fe_{1-x}Co_x)_2As_2 at various doping levels
• Strong-coupling Spin-singlet Superconductivity with Multiple Full Gaps in Hole-doped Ba${}_{0.6}$K${}_{0.4}$Fe${}_2$As${}_2$ Probed by Fe-NMR
• Non-exponential London penetration depth in RFeAsO${}_{0.9}$F${}_{0.1}$ (R=La,Nd) single crystals
• Band and momentum dependent electron dynamics in superconducting $\mathrm{Ba}(\mathrm{F}{\mathrm{e}}_{1-\mathrm{x}}\mathrm{C}{\mathrm{o}}_{\mathrm{x}}{)}_2\mathrm{A}{\mathrm{s}}_2$ as seen via electronic Raman scattering
• Spin gap and magnetic resonance in superconducting BaFe${}_{1.9}$NiAs${}_2$
• Effects of cobalt doping and three-dimensionality in $BaF{e}_{2}A{s}_2$
• Three-dimensional nodal superconducting gap in single crystals Ba(Fe${}_{1-x}$Ni${}_x$)${}_2$As${}_2$

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