Hubbard interactions in iron-based pnictides and chalcogenides: Slater parametrization, screening channels and frequency dependence

Abstract

We calculate the strength of the frequency-dependent on-site electronic interactions in the iron pnictides LaFeAsO, BaFe2As2, BaRu2As2, and LiFeAs and the chalcogenide FeSe from first principles within the constrained random phase approximation. We discuss the accuracy of an atomic-like parametrization of the two-index density-density interaction matrices based on the calculation of an optimal set of three independent Slater integrals, assuming that the angular part of the Fe-d localized orbitals can be described within spherical harmonics as for isolated Fe atoms. We show that its quality depends on the ligand-metal bonding character rather than on the dimensionality of the lattice: it is excellent for ionic-like Fe-Se (FeSe) chalcogenides and a more severe approximation for more covalent Fe-As (LaFeAsO, BaFe2As2) pnictides. We furthermore analyze the relative importance of different screening channels, with similar conclusions for the different pnictides but a somewhat different picture for the benchmark oxide SrVO3: the ligand channel does not appear to be dominant in the pnictides, while oxygen screening is the most important process in the oxide. Finally, we analyze the frequency dependence of the interaction. In contrast to simple oxides, in iron pnictides its functional form cannot be simply modeled by a single plasmon, and the actual density of modes enters the construction of an effective Hamiltonian determining the low-energy properties.

18 pages, 5 figures

References in corpus (40)

• Superconductivity at 38 K in the iron arsenide (Ba1-xKx)Fe2As2
• Superconductivity at 43 K in Samarium-arsenide Oxides $SmFeAs{O}_{1-x}{F}_x$
• Superconductivity at 41 K and its competition with spin-density-wave instability in layered CeO${}_{1-x}$F${}_x$FeAs
• Superconductivity at 22 K in Co-doped BaFe2As2 Crystals
• The superconductivity at 18 K in LiFeAs system
• Magnetic order in BaFe2As2, the parent compound of the FeAs based superconductors in a new structural family
• Density functional study of FeS, FeSe and FeTe: Electronic structure, magnetism, phonons and superconductivity
• LiFeAs: An Intrinsic FeAs-based Superconductor with Tc = 18K
• To What Extent Iron-Pnictide New Superconductors Have Been Clarified: A Progress Report
• Tellurium substitution effect on superconductivity of the alpha-phase Iron Selenide
• Superconductivity at 25 K in hole doped $(L{a}_{1-x}S{r}_x)OFeAs$
• First-order magnetic and structural phase transitions in Fe${}_{1+y}$Se${}_x$Te${}_{1-x}$
• Correlated electronic structure of LaOFeAs
• Coherence-incoherence crossover in the normal state of iron-oxypnictides and importance of the Hund's rule coupling
• 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
• Hubbard U and Hund's Exchange J in Transition Metal Oxides: Screening vs. Localization Trends from Constrained Random Phase Approximation
• Structure and superconductivity of LiFeAs
• Screened Coulomb interaction in the maximally localized Wannier basis
• Theoretical evidence for strong correlations and incoherent metallic state in FeSe
• Bandwidth and Fermi surface of Iron-Oxypnictides: covalency and sensitivity to structural changes
• Efficient DMFT-simulation of the Holstein-Hubbard Model
• Screening and Non-local Correlations in the Extended Hubbard Model from Self-Consistent Combined GW and Dynamical Mean Field Theory
• Ab initio Derivation of Low-energy Model for Iron-Based Superconductors LaFeAsO and LaFePO
• Dichotomy between large local and small ordered magnetic moment in Iron-based superconductors
• Combined GW and dynamical mean field theory: Dynamical screening effects in transition metal oxides
• Spectral Properties of Correlated Materials: Local Vertex and Non-Local Two-Particle Correlations from Combined GW and Dynamical Mean Field Theory
• Interplay between magnetic properties and Fermi surface nesting in iron pnictides
• Coulomb repulsion and correlation strength in LaFeAsO from Density Functional and Dynamical Mean-Field Theories
• Effective Onsite Interaction for Dynamical Mean-Field Theory
• Dynamical correlations and screened exchange on the experimental bench: spectral properties of the cobalt pnictide BaCo2As2
• Dynamical Screening Effects in Correlated Electron Materials -- A Progress Report on Combined Many-Body Perturbation and Dynamical Mean Field Theory: "GW+DMFT"
• Electronic band structure of BaCo${}_2$As${}_2$: a fully-doped ferropnictide with reduced electronic correlations
• Electronic Structure of Superconducting FeSe Studied by High-Resolution Photoemission Spectroscopy
• Coulomb correlation effects in LaOFeAs: LDA+DMFT(QMC) study
• Coulomb Parameter U and Correlation Strength in LaFeAsO
• Screened exchange dynamical mean field theory and its relation to density functional theory: SrVO3 and SrTiO3
• Tuning electronic correlations in transition metal pnictides: chemistry beyond the valence count
• Correlation-induced self-doping in intercalated iron-pnictide superconductor Ba2Ti2Fe2As4O
• Slave rotor approach to dynamically screened Coulomb interactions in solids

Cited by in corpus (19)

• Formation of Hubbard-like bands as a fingerprint of strong electron-electron interactions in FeSe
• Influence of Fock exchange in combined many-body perturbation and dynamical mean field theory
• The effect of double counting, spin density, and Hund interaction in the different DFT+$U$ functionals
• Evolution of spin excitations from bulk to monolayer FeSe
• Pressure dependence of dynamically screened Coulomb interactions in NiO: Effective Hubbard, Hund, intershell and intersite components
• Renormalization of effective interactions in a negative charge-transfer insulator
• Effect of electron correlations on the electronic structure and phase stability of FeSe upon lattice expansion
• Correlation strength, Lifshitz transition and the emergence of a two- to three-dimensional crossover in FeSe under pressure
• Microscopic Theory of Superconducting Phase Diagram in Infinite-Layer Nickelates
• Experimental evidence for the importance of Hund's exchange interaction for the incoherence of the charge carriers in iron-based superconductors
• Effect of gap anisotropy on the spin resonance peak in the superconducting state of iron-based materials
• Correlated electronic structure, orbital-dependent correlations, and Lifshitz transition in tetragonal FeS
• Model-mapped random phase approximation to evaluate superconductivity in the fluctuation exchange approximation from first principles
• Orbital-selective coherence-incoherence crossover and metal-insulator transition in Cu-doped NaFeAs
• Constraints on the total coupling strength to bosons in iron based superconductors
• Ferromagnetic Negative Charge-Transfer Insulator: from Theoretical Proposal to Material Realization
• Dispersion kinks from electronic correlations in an unconventional iron-based superconductor
• Intershell Interactions in Correlated Materials: A Slave Rotor Approach
• Observation of Two Cascading Screening Processes in an Iron-based Superconductor