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

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dc.creatorAnisimov, V. I.
dc.creatorKorotin, Dm. M.
dc.creatorKorotin, M. A.
dc.creatorKozhevnikov, A. V.
dc.creatorKuneš, J.
dc.creatorShorikov, A. O.
dc.creatorSkornyakov, S. L.
dc.creatorStreltsov, S. V.
dc.date2008-10-15
dc.date.accessioned2026-07-07T12:48:25Z
dc.date.available2026-07-07T12:48:25Z
dc.descriptionLDA+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.
dc.description13 pages, 9 figures
dc.identifierhttps://arxiv.org/abs/0810.2629
dc.identifierhttp://arxiv.org/abs/0810.2629
dc.identifierJ. Phys.: Condens. Matter 21 No 7 (18 February 2009) 075602 (7pp)
dc.identifierdoi:10.1088/0953-8984/21/7/075602
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/222044
dc.subjectStrongly Correlated Electrons
dc.subjectSuperconductivity
dc.titleCoulomb repulsion and correlation strength in LaFeAsO from Density Functional and Dynamical Mean-Field Theories
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