Coulomb Parameter U and Correlation Strength in LaFeAsO

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dc.creatorAnisimov, V. I.
dc.creatorKorotin, Dm. M.
dc.creatorStreltsov, S. V.
dc.creatorKozhevnikov, A. V.
dc.creatorKuneš, J.
dc.creatorShorikov, A. O.
dc.creatorKorotin, M. A.
dc.date2008-07-03
dc.date.accessioned2026-07-07T12:35:46Z
dc.date.available2026-07-07T12:35:46Z
dc.descriptionFirst 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.
dc.identifierhttps://arxiv.org/abs/0807.0547
dc.identifierhttp://arxiv.org/abs/0807.0547
dc.identifierJournal of Experimental and Theoretical Physics Letters 88, N11 (2008) 729-733.
dc.identifierdoi:10.1134/S0021364008230069
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/217869
dc.subjectStrongly Correlated Electrons
dc.subjectSuperconductivity
dc.titleCoulomb Parameter U and Correlation Strength in LaFeAsO
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