Coulomb correlation effects in LaOFeAs: LDA+DMFT(QMC) study

Effects of Coulomb correlation on LaOFeAs electronic structure have been investigated by LDA+DMFT(QMC) method. The calculation results show that LaOFeAs is in the regime of intermediate correlation strength with significant part of the spectral density moved from the Fermi energy to Hubbard bands. However the system is not on the edge of metal insulator-transition because increase of the Coulomb interaction parameter value from $U$=4.0 eV to $U$=5.0 eV did not result in insulator state. Correlations affect different d-orbitals not in the same way. $t_{2g}$ states ($xz,yz$ and $x^2-y^2$ orbitals) have higher energy due to crystal filed splitting and are nearly half-filled. Their spectral functions have pseudogap with Fermi energy position on the higher sub-band slope. Lower energy $e_g$ set of d-orbitals ($3z^2-r^2$ and $xy$) have significantly larger occupancy values with typically metallic spectral functions.Comment: 4 pages, 4 figure

Coulomb repulsion and correlation strength in LaFeAsO from Density Functional and Dynamical Mean-Field Theories

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 for new high-T$_c$ iron oxypnictides. Coulomb repulsion $U$ and Hund's exchange $J$ parameters for iron 3d electrons were calculated using \textit {first principles} constrained density functional theory scheme in Wannier functions formalism. Resulting values strongly depend on the number of states taken into account in calculations: when full set of O-$2p$, As-$4p$, and Fe-3d orbitals with corresponding bands are included, computation results in $U=3\div$4 eV and J=0.8 eV. In contrast to that when the basis set is restricted to Fe-3d orbitals and bands only, computation gives much smaller parameter values $F^0$=0.8 eV, $J$=0.5 eV. However, DMFT calculations with both parameter sets and corresponding to them choice of basis functions result in weakly correlated electronic structure that is in agreement with experimental X-ray and photoemission spectra.Comment: 13 pages, 9 figure

Nuclear magnetic relaxation and superfluid density in Fe-pnictide superconductors: An anisotropic \pm s-wave scenario

We discuss the nuclear magnetic relaxation rate and the superfluid density with the use of the effective five-band model by Kuroki et al. [Phys. Rev. Lett. 101, 087004 (2008)] in Fe-based superconductors. We show that a fully-gapped anisotropic \pm s-wave superconductivity consistently explains experimental observations. In our phenomenological model, the gaps are assumed to be anisotropic on the electron-like \beta Fermi surfaces around the M point, where the maximum of the anisotropic gap is about four times larger than the minimum.Comment: 10 pages, 8 figures; Submitted versio

Near-degeneracy of several pairing channels in multiorbital models for the Fe-pnictides

Weak-coupling approaches to the pairing problem in the iron pnictide superconductors have predicted a wide variety of superconducting ground states. We argue here that this is due both to the inadequacy of certain approximations to the effective low-energy band structure, and to the natural near-degeneracy of different pairing channels in superconductors with many distinct Fermi surface sheets. In particular, we review attempts to construct two-orbital effective band models, the argument for their fundamental inconsistency with the symmetry of these materials, and the comparison of the dynamical susceptibilities in two- and five-orbital models. We then present results for the magnetic properties, pairing interactions, and pairing instabilities within a five-orbital Random Phase Approximation model. We discuss the robustness of these results for different dopings, interaction strengths, and variations in band structure. Within the parameter space explored, an anisotropic, sign-changing s-wave state and a d_x2-y2 state are nearly degenerate, due to the near nesting of Fermi surface sheets.Comment: 17 pages, 23 figure

Pairing symmetry and properties of iron-based high temperature superconductors

Pairing symmetry is important to indentify the pairing mechanism. The analysis becomes particularly timely and important for the newly discovered iron-based multi-orbital superconductors. From group theory point of view we classified all pairing matrices (in the orbital space) that carry irreducible representations of the system. The quasiparticle gap falls into three categories: full, nodal and gapless. The nodal-gap states show conventional Volovik effect even for on-site pairing. The gapless states are odd in orbital space, have a negative superfluid density and are therefore unstable. In connection to experiments we proposed possible pairing states and implications for the pairing mechanism.Comment: 4 pages, 1 table, 2 figures, polished versio