Coulomb Parameter U and Correlation Strength in LaFeAsO

Abstract

First principles constrained density functional theory scheme in Wannier functions formalism has been used to calculate Coulomb repulsion U and Hund's exchange J parameters for iron 3d electrons in LaFeAsO. Results strongly depend on the basis set used in calculations: when O-2p, As-4p, and Fe-3d orbitals and corresponding bands are included, computation results in U=3-4 eV, however, with the basis set restricted to Fe-3d orbitals and bands only, computation gives parameters corresponding to F^0=0.8 eV, J=0.5 eV. LDA+DMFT (the Local Density Approximation combined with the Dynamical Mean-Field Theory) calculation with this parameters results in weakly correlated electronic structure that is in agreement with X-ray experimental spectra.

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• Evidence for weak electronic correlations in Fe-pnictides
• Classification of the electronic correlation strength in the Fe-pnictides: The case of the parent compound BaFe2As2
• First-principles calculation of transition-metal impurities in LaFeAsO
• Ab initio investigation of the exchange interactions in Bi${}_2$Fe${}_4$O${}_9$: The Cairo pentagonal lattice compound
• Spectral properties of transition metal pnictides and chalcogenides: angle-resolved photoemission spectroscopy and dynamical mean field theory
• Electronic correlations and crystal structure distortions in BaBiO3
• Hubbard interactions in iron-based pnictides and chalcogenides: Slater parametrization, screening channels and frequency dependence
• Paraorbital ground state of trivalent Ni ion in LiNiO${}_2$ from DFT+DMFT calculations
• Effect of gap anisotropy on the spin resonance peak in the superconducting state of iron-based materials
• The role of temperature and Coulomb correlation in stabilization of CsCl-phase in FeS under pressure
• Spin waves in the (0,pi) and (0,pi,pi) ordered SDW states of the t-t' Hubbard model: Application to doped iron pnictides
• Importance of the many-body effects for structural properties of the novel iron oxide: Fe${}_2$O