Coulomb Parameter U and Correlation Strength in LaFeAsO

Details Coulomb Parameter U and Correlation Strength in LaFeAsO Coulomb Parameter U and Correlation Strength in LaFeAsO

2008-07-03

arxiv.org/abs/0807.0547v1

Journal of Experimental and Theoretical Physics Letters 88, N11 (2008) 729-733.

Physics

Condensed Matter

Strongly Correlated Electrons

Scientific paper

10.1134/S0021364008230069

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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