Comparison of Ab initio Low-Energy Models for LaFePO, LaFeAsO, BaFe2As2, LiFeAs, FeSe and FeTe: Electron Correlation and Covalency

Abstract

Effective low-energy Hamiltonians for several different families of iron-based superconductors are compared after deriving them from the downfolding scheme based on first-principles calculations. Systematic dependences of the derived model parameters on the families are elucidated, many of which are understood from the systematic variation of the covalency between Fe-3d and pnictogen-/chalcogen-p orbitals.

23 pages, 7 figures and 12 tables. To appear in J. Phys. Soc. Jpn. The revised version contains a comment on the transfer integrals in the caption of Table |V. Table |V-V|| have been revised accordingly.

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• Origin of the ~150 K Anomaly in LaOFeAs; Competing Antiferromagnetic Superexchange Interactions, Frustration, and Structural Phase Transition
• Correlated electronic structure of LaOFeAs
• Electronic Structure and Doping in BaFe${}_2$As${}_2$ and LiFeAs: Density Functional Calculations
• The challenge of unravelling magnetic properties in LaFeAsO
• Dynamical Mean-Field Theory within an Augmented Plane-Wave Framework: Assessing Electronic Correlations in the Iron Pnictide LaFeAsO
• Electronic correlations in the iron pnictides
• Crystal structure of the new FeSe1-x superconductor
• Electronic structure of the iron-based superconductor LaOFeP
• Bi-collinear antiferromagnetic order in the tetragonal $\alpha$-FeTe
• Structure and superconductivity of LiFeAs
• 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
• Screened Coulomb interaction in the maximally localized Wannier basis
• Origin of the spin density wave instability in AFe${}_2$As${}_2$ (A=Ba, Sr) as revealed by optical spectroscopy
• Proximity of antiferromagnetism and superconductivity in LaO${}_{1-x}$F${}_x$FeAs: effective Hamiltonian from ab initio studies
• Microwave Penetration Depth and Quasiparticle Conductivity in PrFeAsO_1-y Single Crystals : Evidence for a Full-Gap Superconductor
• Iron-based layered superconductor LaO${}_{1-x}$F${}_x$FeAs: an antiferromagnetic semimetal
• Bandwidth and Fermi surface of Iron-Oxypnictides: covalency and sensitivity to structural changes
• A possible ground state and its electronic structure of a mother material (LaOFeAs) of new superconductors
• Structure and Magnetic Order in the NdFeAs(O,F) Superconductor System
• Ab initio Derivation of Low-energy Model for Iron-Based Superconductors LaFeAsO and LaFePO
• Electronic Structure of the BaFe${}_2$As${}_2$ Family of Iron Pnictides
• Electronic Structure of Prototype AFe_2As_2 and ReOFeAs High-Temperature Superconductors: a Comparison
• Classification of the electronic correlation strength in the Fe-pnictides: The case of the parent compound BaFe2As2
• On the Superconductivity of LaFe1-yCoyAsO1-xFx
• Electronic Structure and Electron Correlation in LaFeAsO_{1-x}F_x and LaFePO_{1-x}F_x
• Normal State Correlated Electronic Structure of Iron Pnictides
• Electronic Structure of Strongly Correlated Systems Emerging from Combining Path-Integral Renormalization Group with Density Functional Approach
• Electronic Structure of New LiFeAs High-Tc Superconductor
• Signatures of Electronic Correlations in Optical Properties of LaFeAsO${}_{1-x}$F${}_x$
• High Temperature Superconductivity in Transition Metal Oxypnictides: a Rare-Earth Puzzle?
• Is Fermi-surface nesting the origin of superconductivity in iron pnictides?: A fluctuation-exchange-approximation study
• Strength of correlations in pnictides and its assessment by theoretical calculations and spectroscopy experiments
• Neutron scattering investigation of the magnetic order in single crystalline BaFe2As2
• Electronic Structure of Superconducting FeSe Studied by High-Resolution Photoemission Spectroscopy
• Ab initio Derivation of Low-Energy Model for Alkali-Cluster-Loaded Sodalites
• Ground State Properties and Optical Conductivity of the Transition Metal Oxide $\mathrm{S}{\mathrm{r}}_2\mathrm{V}{\mathrm{O}}_4$

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• Importance of electronic correlations for structural and magnetic properties of the iron pnictide superconductor LaFeAsO
• Origin of Orthorhombic Transition, Magnetic Transition, and Shear Modulus Softening in Iron Pnictide Superconductors: Analysis based on the Orbital Fluctuation Theory
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• Orbital Fluctuation Theory in Iron Pnictides: Effects of As-Fe-As Bond Angle, Isotope Substitution, and $Z^2$-Orbital Pocket on the Superconductivity
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• Weak and strong electronic correlations in Fe superconductors
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• Data analysis of $ab$ $initio$ effective Hamiltonians in iron-based superconductors $\unicode{x2014}$ Construction of predictors for superconducting critical temperature
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• First-principles Electronic Structure of Superconductor Ca${}_4$Al${}_2$O${}_6$Fe${}_2$P${}_2$: Comparison with LaFePO and Ca${}_4$Al${}_2$O${}_6$Fe${}_2$As${}_2$
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• Photoemission studies of the near Fermi level spectral weight shifts in FeSe1-xTex superconductor
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• Study of the Two-Gap Superconductivity in GdO(F)FeAs by ScS-Andreev Spectroscopy
• Hole-$s_{\pm }$ State Induced by Coexisting Ferro- and Aniferromagnetic and Aniferro-orbital Fluctuations in the Iron Pnictides
• Anisotropic two-orbital Hubbard model: single-site versus cluster dynamical mean-field theory
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• Rationalizing doping and electronic correlations in LaFe${}_2$As${}_2$
• Odd-Parity Magnetism in Fe-Based Superconductors
• Magnetic softness in iron-based superconductors
• Decomposition of modified Landau-Lifshitz-Gilbert equation and corresponding analytic solutions
• Evolution of superconducting gap anisotropy in hole-doped 122 iron pnictides
• Uncovering double-stripe and plaquette antiferromagnetic states in the one-band Hubbard model on a frustrated square lattice
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• Orbital Order in Two-orbital Hubbard Model
• Hund's coupling and electronic anisotropy in the spin-density wave state of iron pnictides
• Local-moment magnetism in Mn-based pnictides
• Origin of in-plane anisotropic resistivity in the antiferromagnetic phase of Fe${}_{1+x}$Te
• "Universal" ${\Delta }_{max}/T_c$ in Fe Based Superconductors
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• Symmetry-breaking-induced topology in FeSe
• Three-dimensional spin susceptibility in Ba${}_{0.75}$K${}_{0.25}$Fe${}_2$As${}_2$: Out-of-plane modulation revealed by neutron spectroscopy and theoretical modeling