Strength of correlations in pnictides and its assessment by theoretical calculations and spectroscopy experiments

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 of the new high-T_c iron oxypnictides. The average Coulomb repulsion U=3-4 eV and Hund's exchange J=0.8 eV parameters for iron 3d electrons were calculated using the first principles constrained density functional theory scheme in the Wannier functions formalism. DMFT calculations using these parameters result in moderately correlated electronic structure with effective electron mass enhancement m^*~2 that is in agreement with the experimental X-ray and photoemission spectra. Conclusion of moderate correlations strength is confirmed by the observation that pnictides experimental spectra agree well with corresponding spectra for metallic iron while being very different with Mott insulator FeO spectra.

References in corpus (23)

• Maximally-localized generalized Wannier functions for composite energy bands
• Magnetic Order versus superconductivity in the Iron-based layered La(O1-xFx)FeAs systems
• Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
• First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory
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Cited by in corpus (27)

• The Puzzle of High Temperature Superconductivity in Layered Iron Pnictides and Chalcogenides
• Gap symmetry and structure of Fe-based superconductors
• Comparison of Ab initio Low-Energy Models for LaFePO, LaFeAsO, BaFe2As2, LiFeAs, FeSe and FeTe: Electron Correlation and Covalency
• Orbital Order and Spontaneous Orthorhombicity in Iron Pnictides
• Strong electron correlations in the normal state of FeSe0.42Te0.58
• Phase diagram and Gap anisotropy in Iron-Pnictide Superconductors
• Microscopic origin of magnetism and magnetic interactions in ferropnictides
• Unconventional electronic reconstruction in undoped (Ba,Sr)Fe${}_2$As${}_2$ across the spin density wave transition
• Electronic Structure Calculation by First Principles for Strongly Correlated Electron Systems
• Dichotomy between large local and small ordered magnetic moment in Iron-based superconductors
• Classification of the electronic correlation strength in the Fe-pnictides: The case of the parent compound BaFe2As2
• Quantum dynamical screening of the local magnetic moment in Fe-based superconductors
• Finite temperature spin-dynamics and phase transitions in spin-orbital models
• Sr${}_2$VO${}_3$FeAs as Compared to Other Fe-based Superconductors
• Effect of 3d-doping on the electronic structure of BaFe2As2
• The magnetic moment enigma in Fe-based high temperature superconductors
• Electronic Structure of CeFeAsO1-xFx (x=0, 0.11/x=0.12) compounds
• LDA+DMFT Spectral Functions and Effective Electron Mass Enhancement in Superconductor LaFePO
• Magnetic Properties of Ab initio Model for Iron-Based Superconductors LaFeAsO
• Mott-Kondo Insulator Behavior in the Iron Oxychalcogenides
• High-energy pseudogap in degenerate Hubbard model induced via Hund coupling
• Orbital Symmetry of Ba(Fe1-xCox)2As2 Superconductors Probed with X-ray Absorption Spectroscopy
• The electronic structure of Co-substituted $\text{Fe}\text{Se}$ superconductor probed by soft X-ray spectroscopy and density functional theory
• Pairing mechanism in Fe pnictide superconductors
• A direct probe of the variability of Coulomb correlation in Fe-pnictide superconductors
• Accurate determination of the Fermi surface of tetragonal FeS via quantum oscillation measurements and quasiparticle self-consistent \textit{GW} calculations
• Low-energy, planar magnetic defects in BaFe2As2: nanotwins, twins, antiphase and domain boundaries