Three orbital model for the iron-based superconductors

Abstract

The theoretical need to study the properties of the Fe-based high-T_c superconductors with reliable many-body techniques requires us to determine the minimum number of orbital degrees of freedom that will capture the physics of these materials. While the shape of the Fermi surface (FS) obtained with the local density approximation (LDA) can be reproduced by a two-orbital model, it has been argued that the bands that cross the chemical potential result from the strong hybridization of three of the Fe 3d orbitals. For this reason, a three-orbital Hamiltonian obtained with the Slater-Koster formalism by considering the hybridization of the As p orbitals with the Fe d_xz,d_yz, and d_xy orbitals is discussed here. This model reproduces qualitatively the FS shape and orbital composition obtained by LDA calculations for undoped pnictides when four electrons per Fe are considered. Within a mean-field approximation, its magnetic and orbital properties in the undoped case are described. With increasing Coulomb repulsion, four regimes are obtained: (1) paramagnetic, (2) magnetic (pi,0) spin order, (3) the same (pi,0) spin order but now including orbital order, and finally (4) a magnetic and orbital ordered insulator. The spin-singlet pairing operators allowed by the lattice and orbital symmetries are also constructed. It is found that for pairs of electrons involving up to diagonal nearest-neighbors sites, the only fully gapped and purely intraband spin-singlet pairing operator is given by Delta(k)=f(k)\sum_{alpha} d_{k,alpha,up}d_{-k,alpha,down} with f(k)=1 or f(k)=cos(k_x)cos(k_y) which would arise only if the electrons in all different orbitals couple with equal strength to the source of pairing.

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• Magnetic Order of the Iron Spins in NdOFeAs
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• Orbital Order and Spontaneous Orthorhombicity in Iron Pnictides
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• Theory of itinerant magnetic excitations in the SDW phase of iron-based superconductors
• Spontaneous Formation of Altermagnetism from Orbital Ordering
• Electronic reconstruction through the structural and magnetic transitions in detwinned NaFeAs
• Measurement of the elastoresistivity coefficients of the underdoped iron-arsenide Ba(Fe${}_{0.975}$Co${}_{0.025}$)${}_2$As${}_2$
• Orbitally and Magnetically Induced Anisotropy in Iron-based Superconductors
• Neutron and ARPES Constraints on the Couplings of the Multiorbital Hubbard Model for the Pnictides
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• Magnetic interactions in iron superconductors: A review
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• Low magnetization and anisotropy in the antiferromagnetic state of undoped iron pnictides
• Superconductivity, Antiferromagnetism, and Neutron Scattering
• Robustness of s-wave Pairing in Electron-Overdoped ${\text{A}}_{1-y}{\text{Fe}}_{2-x}{\text{Se}}_2$
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• Testing the Monte Carlo - Mean Field approximation in the one-band Hubbard model
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• Variational tensor network renormalization in imaginary time: Two-dimensional quantum compass model at finite temperature
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• Electronic phase separation in iron pnictides
• S-wave superconductivity with orbital dependent sign change in the checkerboard models of iron-based superconductors
• Nematicity driven by hybridization in iron-based superconductors
• Spectral analysis for the iron-based superconductors: Anisotropic spin fluctuations and fully gapped s^{\pm}-wave superconductivity
• Block-spiral magnetism: An exotic type of frustrated order
• Topological Superconductivity Induced by Magnetic Texture Crystals
• Leggett mode in a strong-coupling model of iron arsenide superconductors
• Interaction-induced topological phase transition and Majorana edge states in low-dimensional orbital-selective Mott insulators
• Multiorbital singlet pairing and $d+d$ superconductivity
• Metal-insulator transitions, superconductivity, and magnetism in the two-band Hubbard model
• Defect states and excitations in a Mott insulator with orbital degrees of freedom: Mott-Hubbard gap versus optical and transport gaps in doped systems
• The ab initio study of unconventional superconductivity in CeCoIn${}_5$ and FeSe
• Quantum phase transition between orbital-selective Mott states in Hund's metals
• Nematicity from mixed S_{+-} + d_{x^2-y^2} states in iron-based superconductors
• Magnetic states of quasi-one-dimensional iron chalcogenide Ba${}_2$FeS${}_3$
• The Triplet Resonating Valence Bond State and Superconductivity in Hund's Metals
• Vertical loop nodes in iron-based superconductors
• Pairing symmetry and topological surface state in iron-chalcogenide superconductors
• Bicollinear Antiferromagnetic Order, Monoclinic Distortion, and Reversed Resistivity Anisotropy in FeTe as a Result of Spin-Lattice Coupling
• Optical Conductivity Anisotropy in the Undoped Three-Orbital Hubbard Model for the Pnictides
• GPU-based acceleration of free energy calculations in solid state physics
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• Synergy between Hund-driven correlations and boson-mediated Superconductivity
• Defect-induced orbital polarization and collapse of orbital order in doped vanadium perovskites
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• Block orbital-selective Mott insulators: a spin excitation analysis
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• Study of the magnetic state of K${}_{0.8}$Fe${}_{1.6}$Se${}_2$ using the five-orbital Hubbard model in the Hartree-Fock approximation
• General theory of robustness against disorder in multi-band superconductors
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• Multiple phase transitions in Pauli limited iron-based superconductors
• BCS-BEC crossover in a $(t_{2g}{)}^4$ Excitonic Magnet
• Diverging Nematic Susceptibility, Physical Meaning of T* scale, and Pseudogap in the Spin Fermion Model for Pnictides
• Searching for topological density wave insulators in multi-orbital square lattice systems
• Localization and Orbital Selectivity in Iron-Based Superconductors with Cu Substitution
• Quantum magnetism of iron-based ladders: Blocks, spirals, and spin flux
• Enhancement of the critical temperature in iron-pnictide superconductors by finite size effects
• Electronic structure in one-Fe Brillouin zone of iron-pnictide superconductor CsFe${}_2$As${}_2$
• Orbital Symmetry and Orbital Excitations in High-$T_c$ Superconductors
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