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Register a new userInterplay between magnetic properties and Fermi surface nesting in iron pnictides
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The wave-vector q and doping (x,y) dependences of the magnetic energy, iron moment, and effective exchange interactions in LaFeAsO{1-x}F{x} and Ba{1-2y}K{2y}Fe2As2 are studied by self-consistent LSDA calculations for co-planar spin spirals. For the undoped compounds (x=0, y=0), the minimum of the calculated total energy, E(q), is for q corresponding to stripe antiferromagnetic order. Already at low levels of electron doping (x), this minimum becomes flat in LaFeAsO{1-x}F{x} and for x>=5, it shifts to an incommensurate q. In Ba{1-2y}K{2y}Fe2As2, stripe order remains stable for hole doping up to y=0.3. These results are explained in terms of the band structure. The magnetic interactions cannot be accurately described by a simple classical Heisenberg model and the effective exchange interactions fitted to E(q) depend strongly on doping. The doping dependence of the E(q) curves is compared with that of the noninteracting magnetic susceptibility for which similar trends are found.
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Recent measurements of Fermi surface with de Haas-van Alphen oscillations in LaFePO showed a shrinking of the Fermi pockets with respect to first-principle LDA calculations, suggesting an energy shift of the hole and electrons bands with respect to LDA. We show that these shifts are a natural consequence of the strong particle-hole asymmetry of electronic bands in pnictides, and that they provide an indirect experimental evidence of a dominant interband scattering in these systems.
The discovery of high-temperature superconductivity in iron pnictides raised the possibility of an unconventional superconducting mechanism in multiband materials. The observation of Fermi-surface(FS)-dependent nodeless superconducting gaps suggested that inter-FS interactions may play a crucial role in superconducting pairing. In the optimally hole-doped Ba$_{0.6}$K$_{0.4}$Fe$_2$As$_2$, the pairing strength is enhanced simultaneously (2$Delta$/Tc$sim$7) on the nearly nested FS pockets, i.e. the inner holelike ($alpha$) FS and the two hybridized electronlike FSs, while the pairing remains weak (2$Delta$/Tc$sim$3.6) in the poorly-nested outer hole-like ($beta$) FS. Here we report that in the electron-doped BaFe$_{1.85}$Co$_{0.15}$As$_2$ the FS nesting condition switches from the $alpha$ to the $beta$ FS due to the opposite size changes for hole- and electron-like FSs upon electron doping. The strong pairing strength (2$Delta$/Tc$sim$6) is also found to switch to the nested $beta$ FS, indicating an intimate connection between FS nesting and superconducting pairing, and strongly supporting the inter-FS pairing mechanism in the iron-based superconductors.
Based on the minimum two-orbital model and the phase diagram recently proposed by Tai et al. (Europhys. Lett. textbf{103}, 67001(2013)) for both electron- and hole-doped 122 iron-based superconducting compounds, we use the Bogoliubov-de Gennes equations to perform a comprehensive investigation of the evolution of the Fermi surface (FS) topology in the presence of the collinear spin-density-wave (SDW) order as the doping is changed. In the parent compound, the ground state is the SDW order, where the FS is not completely gapped, and two types of Dirac cones, one electron-doped and the other hole-doped emerge in the magnetic Brillouin zone. Our findings are qualitatively consistent with recent angle-resolved photoemission spectroscopy and magneto-resistivity measurements. We also examine the FS evolution of both electron- and hole-doped cases and compare them with measurements, as well as with those obtained by other model Hamiltonians.
In most magnetically-ordered iron pnictides, the magnetic moments lie in the FeAs planes, parallel to the modulation direction of the spin stripes. However, recent experiments in hole-doped iron pnictides have observed a reorientation of the magnetic moments from in-plane to out-of-plane. Interestingly, this reorientation is accompanied by a change in the magnetic ground state from a stripe antiferromagnet to a tetragonal non-uniform magnetic configuration. Motivated by these recent observations, here we investigate the origin of the spin anisotropy in iron pnictides using an itinerant microscopic electronic model that respects all the symmetry properties of a single FeAs plane. We find that the interplay between the spin-orbit coupling and the Hunds rule coupling can account for the observed spin anisotropies, including the spin reorientation in hole-doped pnictides, without the need to invoke orbital or nematic order. Our calculations also reveal an asymmetry between the magnetic ground states of electron- and hole-doped compounds, with only the latter displaying tetragonal magnetic states.
The origin of the nematic state is an important puzzle to be solved in iron pnictides. Iron superconductors are multiorbital systems and these orbitals play an important role at low energy. The singular $C_4$ symmetry of $d_{zx}$ and $d_{yz}$ orbitals has a profound influence at the Fermi surface since the $Gamma$ pocket has vortex structure in the orbital space and the X/Y electron pockets have $yz$/$zx$ components respectively. We propose a low energy theory for the spin--nematic model derived from a multiorbital Hamiltonian. In the standard spin--nematic scenario the ellipticity of the electron pockets is a necessary condition for nematicity. In the present model nematicity is essentially due to the singular $C_4$ symmetry of $yz$ and $zx$ orbitals. By analyzing the ($pi, 0$) spin susceptibility in the nematic phase we find spontaneous generation of orbital splitting extending previous calculations in the magnetic phase. We also find that the ($pi, 0$) spin susceptibility has an intrinsic anisotropic momentum dependence due to the non trivial topology of the $Gamma$ pocket.
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