5 research outputs found
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 =4.0 eV to =5.0 eV did not
result in insulator state. Correlations affect different d-orbitals not in the
same way. states ( and 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 set of d-orbitals ( and ) 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 iron oxypnictides. Coulomb
repulsion and Hund's exchange 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-, As-, and Fe-3d orbitals with corresponding bands are included,
computation results in 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 =0.8 eV, =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