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

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

2008-10-15

arxiv.org/abs/0810.2629v1

J. Phys.: Condens. Matter 21 No 7 (18 February 2009) 075602 (7pp)

Physics

Condensed Matter

Strongly Correlated Electrons

13 pages, 9 figures

Scientific paper

10.1088/0953-8984/21/7/075602

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 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\div$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.

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