Coulomb repulsion and correlation strength in LaFeAsO from density functional and dynamical mean-field theories

0337343 - FZÚ 2010 RIV GB eng J - Journal Article
Anisimov, V.I. - Korotin, D. M. - Korotin, M. A. - Kozhevnikov, A, V. - Kuneš, Jan - Shorikov, A.O. - Skornyakov, S.L. - Streltsov, S. V.
Coulomb repulsion and correlation strength in LaFeAsO from density functional and dynamical mean-field theories.
[Coulombická interakce a síla korelací v LaFeAsO podle teorie funkcionálu hustoty a dynamického středního pole.]
Journal of Physics-Condensed Matter. Roč. 21, č. 7 (2009), 075602/1-075602/7. ISSN 0953-8984. E-ISSN 1361-648X
Institutional research plan: CEZ:AV0Z10100521
Keywords : iron pnictide * electronic correlations * dynamical mean-field theory
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 1.964, year: 2009

The role of electronic correlations in LaFeAsO is assessed using effective Hubbard Hamiltonian obtained from density functional calculations. It is shown that the on-site interaction parameters depend strongly on the choice of the single-particle Hilbert space. Application of the dynamical mean-field theory to the effective Hamiltonian yields LaFeAsO moderately correlated.

V praci je studovana role eletronovych korelaci v LaFeAsO pomoci effektivniho Hubbardova Hamiltonianu zkonstruovaneho pomoci funkcionalu hustoty. Ukazuje se, ze parametry lokalni mezielektronove interakce zavisi na volbe jednocasticoveho Hilbertova prostoru. Aplikace teorie dynamickeho stredniho pole vede k zaveru, ze LaFeAsO je material se stredne silnou korelaci.
Permanent Link: http://hdl.handle.net/11104/0181363