Model of Electronic Structure and Superconductivity in Orbitally Ordered FeSe

We provide a band structure with low-energy properties consistent with recent photoemission and quantum oscillations measurements on FeSe, assuming mean-field like s and/or d-wave orbital ordering at the structural transition. We show how the resulting model provides a consistent explanation of the temperature dependence of the measured Knight shift and the spin-relaxation rate. Furthermore, the superconducting gap structure obtained from spin fluctuation theory exhibits nodes on the electron pockets, consistent with the 'V'-shaped density of states obtained by tunneling spectroscopy on this material, and the temperature dependence of the London penetration depth. Our studies prove that the recent experimental observations of the electronic properties of FeSe are consistent with orbital order, but leave open the microscopic origin of the unusual band structure of this material.Comment: 12 pages, 15 figures, T.B hopping error corrected, d-wave orbital order added, real space hoppings included in tex fil

Spin fluctuations and superconductivity in KxFe{2-y}Se2

Superconductivity in alkali-intercalated iron selenide, with T_c's of 30K and above, may have a different origin than that of the other Fe-based superconductors, since it appears that the Fermi surface does not have any holelike sheets centered around the Gamma point. Here we investigate the symmetry of the superconducting gap in the framework of spin-fluctuation pairing calculations using density functional theory bands downfolded onto a three-dimensional (3D), ten-orbital tight-binding model, treating the interactions in the random-phase approximation (RPA). We find a leading instability towards a state with d-wave symmetry, but show that the details of the gap function depend sensitively on electronic structure. As required by crystal symmetry, quasi-nodes on electron pockets always occur, but are shown to be either horizontal, looplike or vertical depending on details. A variety of other 3D gap structures, including bonding-antibonding s-symmetry states which change sign between inner and outer electron pockets are found to be subdominant. We then investigate the possibility that spin-orbit coupling effects on the one-electron band structure, which lead to enhanced splitting of the two M-centered electron pockets in the 2-Fe zone, may stabilize the bonding-antibonding s_+/- wave states. Finally, we discuss our results in the context of current phenomenological theories and experiments.Comment: 12 pages, 11 figures, published versio

Interpretation of scanning tunneling quasiparticle interference and impurity states in cuprates

We apply a recently developed method combining first principles based Wannier functions with solutions to the Bogoliubov-de Gennes equations to the problem of interpreting STM data in cuprate superconductors. We show that the observed images of Zn on the surface of Bi$_2$Sr$_2$CaCu$_2$O$_8$ can only be understood by accounting for the tails of the Cu Wannier functions, which include significant weight on apical O sites in neighboring unit cells. This calculation thus puts earlier crude "filter" theories on a microscopic foundation and solves a long standing puzzle. We then study quasiparticle interference phenomena induced by out-of-plane weak potential scatterers, and show how patterns long observed in cuprates can be understood in terms of the interference of Wannier functions above the surface. Our results show excellent agreement with experiment and enable a better understanding of novel phenomena in the cuprates via STM imaging.Comment: 5 pages, 5 figures, published version (Supplemental Material: 5 pages, 11 figures) for associated video file, see http://itp.uni-frankfurt.de/~kreisel/QPI_BSCCO_BdG_p_W.mp

Temperature-dependent Raman scattering of KTa1-xNbxO3 thin films

We report a Raman scattering investigation of KTa1-xNbxO3 (x = 0.35, 0.5) thin films deposited on MgO and LaAlO3 as a function of temperature. The observed phase sequence in the range from 90 K to 720 K is similar to the structural phase transitions of the end-member material KNbO3. Although similar in the phase sequence, the actual temperatures observed for phase transition temperatures are significantly different from those observed in the literature for bulk samples. Namely, the tetragonal (ferroelectric) to cubic (paraelectric) phase transition is up to 50 K higher in the films when compared to bulk samples. This enhanced ferroelectricity is attributed to biaxial strain in the investigated thin films

Bifurcated polarization rotation in bismuth-based piezoelectrics

ABO3 perovskite-type solid solutions display a large variety of structural and physical properties, which can be tuned by chemical composition or external parameters such as temperature, pressure, strain, electric, or magnetic fields. Some solid solutions show remarkably enhanced physical properties including colossal magnetoresistance or giant piezoelectricity. It has been recognized that structural distortions, competing on the local level, are key to understanding and tuning these remarkable properties, yet, it remains a challenge to experimentally observe such local structural details. Here, from neutron pair-distribution analysis, a temperature-dependent 3D atomic-level model of the lead-free piezoelectric perovskite Na0.5Bi0.5TiO3 (NBT) is reported. The statistical analysis of this model shows how local distortions compete, how this competition develops with temperature, and, in particular, how different polar displacements of Bi3+ cations coexist as a bifurcated polarization, highlighting the interest of Bi-based materials in the search for new lead-free piezoelectrics

Constitutive modeling of the anisotropic behavior of Mullins softened filled rubbers

Original constitutive modeling is proposed for filled rubber materials in order to capture the anisotropic softened behavior induced by general non-proportional pre-loading histo-ries. The hyperelastic framework is grounded on a thorough analysis of cyclic experimental data. The strain energy density is based on a directional approach. The model leans on the strain amplification factor concept applied over material directions according to the Mul-lins softening evolution. In order to provide a model versatile that applies for a wide range of materials, the proposed framework does not require to postulate the mathematical forms of the elementary directional strain energy density and of the Mullins softening evo-lution rule. A computational procedure is defined to build both functions incrementally from experimental data obtained during cyclic uniaxial tensile tests. Successful compari-sons between the model and the experiments demonstrate the model abilities. Moreover, the model is shown to accurately predict the non-proportional uniaxial stress-stretch responses for uniaxially and biaxially pre-stretched samples. Finally, the model is effi-ciently tested on several materials and proves to provide a quantitative estimate of the anisotropy induced by the Mullins softening for a wide range of filled rubbers

Wide-range wavevector selectivity of magnon gases in Brillouin light scattering spectroscopy

Brillouin light scattering spectroscopy is a powerful technique for the study of fast magnetization dynamics with both frequency- and wavevector resolution. Here, we report on a distinct improvement of this spectroscopic technique towards two-dimensional wide-range wavevector selectivity in a backward scattering geometry. Spin-wave wavevectors oriented perpendicular to the bias magnetic field are investigated by tilting the sample within the magnet gap. Wavevectors which are oriented parallel to the applied magnetic field are analyzed by turning the entire setup, including the magnet system. The setup features a wide selectivity of wavevectors up to 2.04\cdot 10E5 rad/cm for both orientations, and allows selecting and measuring wavevectors of dipole- and exchange-dominated spin waves of any orientation to the magnetization simultaneously