Coulomb repulsion and correlation strength in LaFeAsO from density functional and dynamical mean-field theories

VI Anisimov, DM Korotin, MA Korotin… - Journal of Physics …, 2009 - iopscience.iop.org
VI Anisimov, DM Korotin, MA Korotin, AV Kozhevnikov, J Kuneš, AO Shorikov
Journal of Physics: Condensed Matter, 2009iopscience.iop.org
The 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 and
Hund's exchange J parameters for iron 3d electrons were calculated using the first-
principles constrained density functional theory scheme in the Wannier functions formalism.
Resulting values strongly depend on the number of states taken into account in the …
Abstract
The 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 and Hund's exchange J parameters for iron 3d electrons were calculated using the first-principles constrained density functional theory scheme in the Wannier functions formalism. Resulting values strongly depend on the number of states taken into account in the calculations: when the full set of O-2p, As-4p and Fe-3d orbitals and the corresponding bands are included, the interaction parameters eV and J= 0.8 eV are obtained. In contrast, when the basis set is restricted to the Fe-3d orbitals and bands only, the calculation gives much smaller values of eV, J= 0.5 eV. Nevertheless, DMFT calculations with both parameter sets and the corresponding basis sets result in a weakly correlated electronic structure that is in agreement with the experimental x-ray and photoemission spectra.
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