V I Anisimov et al 2009 J. Phys.: Condens. Matter 21 075602 doi:10.1088/0953-8984/21/7/075602
Coulomb repulsion and correlation strength in LaFeAsO from density functional and dynamical mean-field theories
V I Anisimov1, Dm M Korotin1, M A Korotin1, A V Kozhevnikov1,2, J Kuneš3,4, A O Shorikov1, S L Skornyakov1 and S V Streltsov1
Show affiliationsThe 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-Tc 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.
- PACS
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71.45.Gm Exchange, correlation, dielectric and magnetic response functions, plasmons
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
74.70.Dd Ternary, quaternary and multinary compounds (including Chevrel phases, borocarbides, etc.)
- Subjects
- Dates
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Issue 7 (18 February 2009)
Received 15 October 2008, in final form 3 December 2008
Published 20 January 2009
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Coulomb repulsion and correlation strength in LaFeAsO from density functional and dynamical mean-field theories
V I Anisimov et al 2009 J. Phys.: Condens. Matter 21 075602
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