Coulomb repulsion and correlation strength in LaFeAsO from Density Functional and Dynamical Mean-Field Theories

Abstract

LDA+DMFT (Local Density Approximation combined with Dynamical Mean-Field Theory) computation scheme has been used to calculate spectral properties of LaFeAsO -- the parent compound for new high-T${}_c$ iron oxypnictides. Coulomb repulsion $U$ and Hund's exchange $J$ parameters for iron 3d electrons were calculated using \textit {first principles} constrained density functional theory scheme in Wannier functions formalism. Resulting values strongly depend on the number of states taken into account in calculations: when full set of O-$2p$, As-$4p$, and Fe-3d orbitals with corresponding bands are included, computation results in $U=3÷$4 eV and J=0.8 eV. In contrast to that when the basis set is restricted to Fe-3d orbitals and bands only, computation gives much smaller parameter values $F^0$=0.8 eV, $J$=0.5 eV. However, DMFT calculations with both parameter sets and corresponding to them choice of basis functions result in weakly correlated electronic structure that is in agreement with experimental X-ray and photoemission spectra.

13 pages, 9 figures

References in corpus (9)

• Magnetic Order versus superconductivity in the Iron-based layered La(O1-xFx)FeAs systems
• Calculations of Hubbard U from first-principles
• Correlated electronic structure of LaOFeAs
• Screened Coulomb interaction in the maximally localized Wannier basis
• Ab initio Derivation of Low-energy Model for Iron-Based Superconductors LaFeAsO and LaFePO
• Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials
• Physics of cuprates with the two-band Hubbard model - The validity of the one-band Hubbard model
• Electronic Structure and Electron Correlation in LaFeAsO_{1-x}F_x and LaFePO_{1-x}F_x
• Non-Fermi-liquid phases in the two-band Hubbard model: Finite-temperature exact diagonalization study of Hund's rule coupling

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• Electronic Structure of Fe-Based Superconductors
• Classification of the electronic correlation strength in the Fe-pnictides: The case of the parent compound BaFe2As2
• Accurate X-Ray Absorption Predictions for Transition Metal Oxides: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory
• Dynamical correlations and screened exchange on the experimental bench: spectral properties of the cobalt pnictide BaCo2As2
• Doping dependence of spin fluctuations and electron correlations in iron pnictides
• Linear-Temperature Dependence of Static Magnetic Susceptibility in LaFeAsO from Dynamical Mean-Field Theory
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• LDA'+DMFT Investigation of Electronic Structure of K{1-x}Fe{2-y}Se2 Superconductor
• Doping-dependent bandwidth renormalization and spin-orbit coupling in (Sr${}_{1-x}$La${}_x$)${}_2$RhO${}_4$
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