Strength of correlations in pnictides and its assessment by theoretical calculations and spectroscopy experiments

Local Density Approximation combined with Dynamical Mean-Field Theory (LDA+DMFT) 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 U¯=3–4eV 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.