Density-functional calculation of the Coulomb repulsion and correlation strength in superconducting LaFeAsO |
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| Authors: | V I Anisimov Dm M Korotin S V Streltsov A V Kozhevnikov J Kuneš A O Shorikov M A Korotin |
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| Institution: | (1) Institute of Metal Physics RAS, Yekaterinburg, GSP-170, 620041, Russia;(2) Joint Institute for Computational Sciences, Oak Ridge National Laboratory Oak, TN 37831-6173 Ridge, USA;(3) Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, 86135 Augsburg, Germany |
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| Abstract: | Constrained density functional theory scheme in Wannier functions formalism has been used to calculate Coulomb repulsion U and Hund’s exchange J parameters for Fe-3d electrons in LaFeAsO. Results strongly depend on the basis set. When O-2p, As-4p, and Fe-3d orbitals are included, computation results in U = 3–4 eV. With the basis set restricted to Fe-3d orbitals only, computation gives parameters corresponding to F
0 = 0.8 eV, J = 0.5 eV. Local Density Approximation combined with Dynamical Mean-Field Theory calculation with these parameters results
in weakly correlated electronic structure.
The article is published in the original. |
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