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Register a new userLDA + Negative U Solves a Puzzle of too Large Calculated Magnetic Moment in Iron-based Superconductor LaFeAsO_{1-x}F_x
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A puzzle in the iron-based superconductor LaFeAsO_{1-x}F_x is that the magnetic moment obtained by first-principle electronic structure calculations is unexpectedly much larger than the experimentally observed one. For example, the calculated value is ~ 2.0 mu_B in the mother compound, while it is ~ 0.3 mu_B in experiments. We find that the puzzle is solved within the framework LDA + U by expanding the U value into a slightly negative range. We show U dependence of the obtained magnetic moment in both the undoped x=0.0 and doped x = 0.125. These results reveal that the magnetic moment is drastically reduced when entering to the slightly negative range of U. Moreover, the negative U well explains other measurement data, e.g., lattice constants and electronic DOS at the Fermi level. We discuss possible origins of the negative U in these compounds.
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The nature and value of the order parameters (OPs) in the superconducting Fe-based oxypnictides REFeAsO_(1-x)F_x (RE = rare earth) are a matter of intense debate, also connected to the pairing mechanism which is probably unconventional. Point-contact Andreev-reflection experiments on LaFeAsO_(1-x)F_x gave us direct evidence of three energy scales in the superconducting state: a nodeless superconducting OP, Delta1 = 2.8-4.6 meV, which scales with the local Tc of the contact; a larger unconventional OP that gives conductance peaks at 9.8-12 meV, apparently closes below Tc and decreases on increasing the Tc of the contact; a pseudogaplike feature (i.e. a depression in the conductance around zero bias), that survives in the normal state up to T* ~ 140 K (close to the Neel temperature of the undoped compound), which we associate to antiferromagnetic spin fluctuations (AF SF) coexisting with superconductivity. These findings point toward a complex, unconventional nature of superconductivity in LaFeAsO_(1-x)F_x.
We argue that the newly discovered superconductivity in a nearly magnetic, Fe-based layered compound is unconventional and mediated by antiferromagnetic spin fluctuations, though different from the usual superexchange and specific to this compound. This resulting state is an example of extended s-wave pairing with a sign reversal of the order parameter between different Fermi surface sheets. The main role of doping in this scenario is to lower the density of states and suppress the pair-breaking ferromagnetic fluctuations.
We calculate electronic structures of a high-Tc iron-based superconductor Sr2VFeAsO3 by LDA+U method. We assume a checker-board antiferromagnetic order on blocking layers including vanadium and strong correlation in d-orbits of vanadium through the Hubbard U. While the standard LDA brings about metallic blocking layers and complicated Fermi surface as in the previous literatures, our calculation changes the blocking layer into insulating one and the Fermi surface becomes quite similar to those of other iron-based superconductors. Moreover, the appearance of the insulating blocking layers predicts high anisotropy on quasi-particle transports and new types of intrinsic Josephson effects.
Nuclear magnetic resonance (NMR) measurements of an iron (Fe)-based superconductor LaFeAsO_{1-x}F_x (x = 0.08 and 0.14) were performed at ambient pressure and under pressure. The relaxation rate 1/T_1 for the overdoped samples (x = 0.14) shows T-linear behavior just above T_c, and pressure application enhances 1/T_1T similar to the behavior of T_c. This implies that 1/T_1T = constant originates from the Korringa relation, and an increase in the density of states at the Fermi energy D(E_F) leads to the enhancement of T_c. In the underdoped samples (x = 0.08), 1/T_1T measured at ambient pressure also shows T-independent behavior in a wide temperature range above T_c. However, it shows Curie-Weiss-like T dependence at 3.0 GPa accompanied by a small increase in T_c, suggesting that predominant antiferromagnetic fluctuation suppresses development of superconductivity or remarkable enhancement of T_c. The qualitatively different features between underdoped and overdoped samples are systematically explained by a band calculation with hole and electron pockets.
We have measured element-specific Fe-phonon densities of states (Fe-PDOS) of LaFeAsO_{1-x}F_{x} (x = 0, 0.11) and La_{1-x}Ca_{x}FePO (x = 0.13) by using nuclear resonant inelastic scattering of synchrotron radiation. The Fe-PDOS of superconductor LaFeAsO_{0.89}F_{0.11} (Tc = 26 K) and that of non-superconductor LaFeAsO have similar structures to both below Tc (15 K) and above Tc (298 K) and, therefore, fluorine doping does not have notable effect on the Fe-PDOS. As for the superconductor La_{0.87}Ca_{0.13}FePO (Tc = 5.4K), the entire structure of Fe-PDOS resembles with that of LaFeAsO_{1-x}F_{x}, but the energy of the highest peak is higher than that of LaFeAsO_{1-x}F_{x}. These peaks are attributed to vibrational modes between Fe and pnicogen (As and P) and the temperature-dependent energy shifts are observed for LaFeAsO_{1-x}F_{x}. Observed Fe-PDOS of LaFeAsO_{1-x}F_{x} agrees well with an previously calculated Fe-PDOS spectrum with a first-principles calculation and shows the structural resemblance with an calculated Eliashberg function #alpha^2F(x) giving small electron-phonon coupling. Therefore, our results indicate that phonons are not the main contributors to the Tc superconductivity of LaFeAsO_{1-x}F_{x}. From the experimental viewpoint, comparison of our observed Fe-PDOS and an experimentally obtained bosonic glue spectrum will be an important clue as to whether phonons are the main contributors to superconductivity in iron-pnictide superconductors.
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