Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2009-05-19
Physica C 469, 442--447 (2009)
Physics
Condensed Matter
Strongly Correlated Electrons
Scientific paper
10.1016/j.physc.2009.03.040
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-T_c iron oxypnictides. The average Coulomb repulsion U=3-4 eV and Hund's exchange J=0.8 eV parameters for iron 3d electrons were calculated using the first principles constrained density functional theory scheme in the Wannier functions formalism. DMFT calculations using these parameters result in moderately correlated electronic structure with effective electron mass enhancement m^*~2 that is in agreement with the experimental X-ray and photoemission spectra. Conclusion of moderate correlations strength is confirmed by the observation that pnictides experimental spectra agree well with corresponding spectra for metallic iron while being very different with Mott insulator FeO spectra.
Anisimov Vladimir I.
Izyumov I. A.
Kurmaev Ernst Z.
Moewes Alexander
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