The Fermi surfaces (FS) of LaOFeAs (in $k_z$=0 plane) consist of two hole-type circles around $Γ$ point, which do not touch each other, and two electron-type co-centered ellipses around M point, which are degenerate along the M-X line. By first-principles calculations, here we show that additional degeneracy exists for the two electron-type FS, and the crucial role of F-doping and pressure is to enhance this orbital degeneracy. It is suggested that the inter-orbital fluctuation is the key point to understand the unconventional superconductivity in these materials.
An antiferro-magnetic (AF) low moment solution, 0.4 $μ_\mathrm{B}$/Fe, is found in the case of LaOFeAs for an intermediately strong Coulomb interaction $U$ of 2.5--3.0 eV. This solution is stabilized over a large moment solution due to the gain in exchange energy in the formation of large multipoles of the spin magnetization density. The multipoles are of rank four and can be understand as a kind of spin-orbital ordering. Parallels can be drawn to the stabilization of the AF order in e.g. CaCuO$_2$.
Theoretical calculations under the scheme of WIEN2k computer package had been performed on the pristine compound LaOFeAs, as well as on LaO1-xFxFeAs. One factor crucial to the manifestation of superconductivity seems to be fluorine doping; hence we search for its effect. Paying close attention to Fe d-orbitals upon doping of F by O, at first, Fe d-orbitals have dz2 symmetry, changing gradually to something akin to dx2-y2 which seems more prone to conductivity than the former one. This issue agree with the accepted results happened in the copper-based high-temperature superconductors.
First-principles electronic structure calculations have been very useful in understanding some of the properties of the new iron-based superconductors. Further explorations of the role of the individual atomic orbitals in explaining various aspects of research in these materials, including experimental work, would benefit from the availability of a tight-binding(TB) Hamiltonian that reproduces accurately the first-principles band structure results. In this work we have used the NRL-TB method to construct a TB Hamiltonian from Linearized Augmented Plane Wave(LAPW) results. Our TB model includes…
We predict atomic, electronic, and magnetic structures of a hypothetical compound LaOFeSb by first-principles density-functional calculations. It is shown that LaOFeSb prefers a stripe-type antiferromagnetic phase (i.e., spin density wave (SDW) phase) to the non-magnetic (NM) phase, with a larger Fe spin moment and greater SDW-NM energy difference than those of LaOFeAs. The SDW phase is found to favor the orthorhombic structure while the tetragonal structure is more stable in the NM phase. In the NM-phase LaOFeSb, the electronic bandwidth near the Fermi energy is reduced compared with LaOFeAs,…
A microscopic model for the FeAs plane in the newly discovered Iron-based superconductors is proposed with the emphasis on the role of the orbital degeneracy between the Fe $3d_{xz}$ and $3d_{yz}$ orbital in the crystal field environment. The model predicts commensurate antiferromagnetic ordered ground state for the parent compounds and a d-wave superconducting ground state at finite doping. Inter-orbital couplings plays an interesting role in enhancing both orders. Correlated variational wave functions are proposed for both ordered phases.
We outline a general mechanism for Orbital-selective Mott transition (OSMT), the coexistence of both itinerant and localized conduction electrons, and show how it can take place in a wide range of realistic situations, even for bands of identical width and correlation, provided a crystal field splits the energy levels in manifolds with different degeneracies and the exchange coupling is large enough to reduce orbital fluctuations. The mechanism relies on the different kinetic energy in manifolds with different degeneracy. This phase has Curie-Weiss susceptibility and non Fermi-liquid behavior,…
We study the symmetry-broken phases in two- and three-orbital Hubbard models with lifted orbital degeneracy using dynamical mean field theory. On the technical level, we explain how symmetry relations can be exploited to measure the four-point correlation functions needed for the calculation of the lattice susceptibilities. In the half-filled two-orbital model with crystal field splitting, we find an instability of the metallic phase to spin-orbital order with neither spin nor orbital moment. This ordered phase is shown to be related to the recently discovered fluctuating-moment induced spin-t…
In contrast to conventional superconducting (SC) materials, superconductivity in high-temperature superconductors (HTCs) usually emerges in the presence of other fluctuating orders with similar or higher energy scales, thus instigating debates over their relevance for the SC pairing mechanism. In iron-based superconductors (IBSCs), local orbital fluctuations have been proposed to be directly responsible for the structural phase transition and closely related to the observed giant magnetic anisotropy and electronic nematicity. However, whether superconductivity can emerge from, or even coexist …
We study the effective spin-orbital model derived for the d9 ions in a three-dimensional perovskite lattice, as in KCuF_3, where at each site the doubly degenerate eg orbitals contain a single hole. The model describes the superexchange interactions that depend on the pattern of orbitals occupied. We present the ground state properties of this model, depending on the splitting between the eg orbitals E_z, and the Hund's rule coupling in the excited d8 states, J_H. The classical phase diagram consists of six magnetic phases which all have different orbital ordering: two antiferromagnetic (AF) p…
We study superconducting FeSe (Tc = 9 K) exhibiting the tetragonal-orthorhombic structural transition (Ts = 90 K) without any antiferromagnetic ordering, by utilizing angle-resolved photoemission spectroscopy. In the detwinned orthorhombic state, the energy position of the dyz orbital band at the Brillouin zone corner is 50 meV higher than that of dxz, indicating the orbital order similar to NaFeAs and BaFe2As2 families. Evidence of orbital order also appears in the hole bands at the Brillouin zone center. Precisely measured temperature dependence using strain-free samples shows that the onset…
To understand the role that degeneracy, hybridization, and nesting play in the magnetic and pairing properties of multiorbital Hubbard models we here study numerically two types of two- orbital models, both with hole-like and electron-like Fermi surfaces (FS's) that are related by nesting vectors (π, 0) and (0, π). In one case the bands that determine the FS's arise from strongly hybridized degenerate dxz and dyz orbitals, while in the other the two bands are determined by non-degenerate and non-hybridized s-like orbitals. Using a variety of techniques, in the weak coupling regime it is shown …
We studied ferromagnetism in the one-dimensional Hubbard model with doubly degenerate atomic orbitals by means of the density-matrix renormalization-group method and obtained the ground-state phase diagrams. It was found that ferromagnetism is stable from low to high (0< n < 1.75) electron density when the interactions are sufficiently strong. Quasi-long-range order of triplet superconductivity coexists with the ferromagnetic order for a strong Hund coupling region, where the inter-orbital interaction U'-J is attractive. At quarter-filling (n=1), the insulating ferromagnetic state appears acco…
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 dynamic…
We have studied electronic structure of triangular lattice Ir$_{1-x}$Pt$_x$Te$_2$ superconductor using photoemission spectroscopy and model calculations. Ir $4f$ core-level photoemission spectra show that Ir $5d$ $t_{2g}$ charge modulation established in the low temperature phase of IrTe$_2$ is suppressed by Pt doping. This observation indicates that the suppression of charge modulation is related to the emergence of superconductivity. Valence-band photoemission spectra of IrTe$_2$ suggest that the Ir $5d$ charge modulation is accompanied by Ir $5d$ orbital reconstruction. Based on the photoem…
We have investigated the impact of Ru substitution on the multi-band electronic structure of FeSe$_{1-x}$Te$_x$ by means of angle-resolved photoemission spectroscopy (ARPES). The ARPES results exhibit suppression of the $xy$ Fermi surface and the spectral broadening near the zone boundaries, which can be associated with the lattice disorder introduced by the Ru substitution. The degeneracy of the Fe 3$d$ $yz$/$zx$ bands at the zone center, which is broken in FeSe$_{1-x}$Te$_x$, is partly recovered with the Ru substitution, indicating coexistence of nematic and non-nematic electronic states.
Based on the degeneracy of the d_{zx} and d_{yz} orbitals in Sr_2RuO_4 it is argued that the Cooper pairs condense in orbital singlets. Together with the spin-triplet wave functions the real-space wave function then is symmetric. Considering interaction effects the order parameter is found to have A_{1g} symmetry consistent with a number of experimental observations. The sensitivity of the material on non-magnetic impurities follows in a straightforward manner from the orbital-singlet configuration.
Motivated by the bad metal behavior of the iron pnictides, we study a multi-orbital $\mathrm{t-J_1-J_2}$ model and investigate possible singlet superconducting pairings. Magnetic frustration by itself leads to a large degeneracy in the pairing states. The kinetic energy breaks this into a quasi-degeneracy among a reduced set of pairing states. For small electron and hole Fermi pockets, an $A_{1g}$ state dominates over the phase diagram but a $B_{1g}$ state has close-by energy. In addition to the nodeless $A_{1g}$ $s_{x^2y^2}$ channel, the nodal $A_{1g}$ $s_{x^2+y^2}$ and $B_{1g}$ $d_{x^2-y^2}$…
Ising spin-orbital coupling is usually easy to identify in the Ising superconductors via an in-plane critical field enhancement, but we show that the Ising spin-orbital coupling also manifests in the vortex physics for perpendicular magnetic fields. By self-consistently solving the Bogoliubov-de Gennes equations of a model Hamiltonian built on the honeycomb lattice with the Ising spin-orbital coupling pertinent to the transition metal dichalcogenides, we numerically investigate the local breaking of the spin and sublattice degeneracies in the presence of a perpendicular magnetic field. It is r…
Motivated by experiments on twisted bilayer graphene, we study the emergence of superconductivity from $\textit{weak}$ repulsive interactions in the Hubbard model on a honeycomb lattice, with both spin and orbital degeneracies, and with the filling treated as a tunable control parameter. The attraction is generated through the Kohn-Luttinger mechanism. We find, similar to old studies of single layer graphene, that the leading superconducting instability is in a $d$-wave pairing channel close to Van Hove filling, and is in an $f$-wave pairing channel away from Van Hove filling. The $d$-wave pai…
