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Pis'ma v Zhurnal Èksperimental'noi i Teoreticheskoi Fiziki, 2008, Volume 88, Issue 11, Pages 844–848 (Mi jetpl303)  
This article is cited in 29 scientific papers (total in 29 papers)

CONDENSED MATTER

Density-functional calculation of the Coulomb repulsion and correlation strength in superconducting LaFeAsO

V. I. Anisimova, Dm. M. Korotina, S. V. Streltsova, A. V. Kozhevnikovb, J. Kunešc, A. O. Shorikova, M. A. Korotina

a Institute of Metal Physics RAS, Yekaterinburg, GSP-170, 620041, Russia
b Joint Institute for Computational Sciences, Oak Ridge National Laboratory Oak, TN 37831-6173 Ridge, USA
c Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, 86135 Augsburg, Germany
Full-text PDF (911 kB) Citations (29)
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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$\div$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.
Received: 08.10.2008
Revised: 05.11.2008
English version:
Journal of Experimental and Theoretical Physics Letters, 2008, Volume 88, Issue 11, Pages 729–733
DOI: https://doi.org/10.1134/S0021364008230069
Bibliographic databases:
Document Type: Article
PACS: 71.45.Gm, 74.25.Jb
Language: English
Citation: V. I. Anisimov, Dm. M. Korotin, S. V. Streltsov, A. V. Kozhevnikov, J. Kuneš, A. O. Shorikov, M. A. Korotin, “Density-functional calculation of the Coulomb repulsion and correlation strength in superconducting LaFeAsO”, Pis'ma v Zh. Èksper. Teoret. Fiz., 88:11 (2008), 844–848; JETP Letters, 88:11 (2008), 729–733
Citation in format AMSBIB
\Bibitem{AniKorStr08}
\by V.~I.~Anisimov, Dm.~M.~Korotin, S.~V.~Streltsov, A.~V.~Kozhevnikov, J.~Kune{\v s}, A.~O.~Shorikov, M.~A.~Korotin
\paper Density-functional calculation of the Coulomb repulsion and correlation strength in superconducting LaFeAsO
\jour Pis'ma v Zh. \`Eksper. Teoret. Fiz.
\yr 2008
\vol 88
\issue 11
\pages 844--848
\mathnet{http://mi.mathnet.ru/jetpl303}
\transl
\jour JETP Letters
\yr 2008
\vol 88
\issue 11
\pages 729--733
\crossref{https://doi.org/10.1134/S0021364008230069}
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    • This publication is cited in the following 29 articles:
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