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Register a new userMechanism of phase transitions and the electronic density of states in (La,Sm)FeAsO$_{1-x}$F$_x$ from ab initio calculations
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The structure and electronic density of states in layered LnFeAsO$_{1-x}$F$_x$ (Ln=La,Sm; $x$=0.0, 0.125, 0.25) are investigated using density functional theory. For the $x$=0.0 system we predict a complex potential energy surface, formed by close-lying single-well and double-well potentials, which gives rise to the tetragonal-to-orthorhombic structural transition, appearance of the magnetic order, and an anomaly in the specific heat capacity observed experimentally at temperatures below $sim$140--160 K. We propose a mechanism for these transitions and suggest that these phenomena are generic to all compounds containing FeAs layers. For $x>$0.0 we demonstrate that transition temperatures to the superconducting state and their dependence on $x$ correlate well with the calculated magnitude of the electronic density of states at the Fermi energy.
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We report density functional theory calculations for the parent compound LaOFeAs of the newly discovered 26K Fe-based superconductor LaO$_{1-x}$F$_x$FeAs. We find that the ground state is an ordered antiferromagnet, with staggered moment about 2.3$mu_B$, on the border with the Mott insulating state. We fit the bands crossing the Fermi surface, derived from Fe and As, to a tight-binding Hamiltonian using maximally localized Wannier functions on Fe 3d and As 4p orbitals. The model Hamiltonian accurately describes the Fermi surface obtained via first-principles calculations. Due to the evident proximity of superconductivity to antiferromagnetism and the Mott transition, we suggest that the system may be an analog of the electron doped cuprates, where antiferromagnetism and superconductivity coexist.
The interplay between different ordered phases, such as superconducting, charge or spin ordered phases, is of central interest in condensed matter physics. The very recent discovery of superconductivity with a remarkable T$_c$= 26 K in Fe-based oxypnictide La(O$_{1-x}$F$_x$)FeAs is a surprise to the scientific communitycite{Kamihara08}. The pure LaOFeAs itself is not superconducting but shows an anomaly near 150 K in both resistivity and dc magnetic susceptibility. Here we provide combined experimental and theoretical evidences showing that the anomaly is caused by the spin-density-wave (SDW) instability, and electron-doping by F suppresses the SDW instability and recovers the superconductivity. Therefore, the La(O$_{1-x}$F$_x$)FeAs offers an exciting new system showing competing orders in layered compounds.
We present the results of resonant photoemission spectroscopy experiments on the Mo$_{1-x}$Re$_{x}$ alloy compositions spanning over two electronic topological transitions (ETT) at the critical concentrations $x_{C1}$ = 0.05 and $x_{C2}$ = 0.11. The photoelectrons show an additional resonance ($R3$) in the constant initial state (CIS) spectra of the alloys along with two resonances ($R1$ and $R2$) which are similar to those observed in molybdenum. All the resonances show Fano-like line shapes. The asymmetry parameter $q$ of the resonances $R1$ and $R3$ of the alloys is observed to be large and negative. Our analysis suggests that the origin of large negative q is associated with phonon assisted inter band scattering between the Mo-like states and the narrow band that appeared due to the ETT.
Band structures of pressure-induced CeNiGe3 and exotic BCS-like YNiGe3 superconductors have been calculated employing the full-potential local-orbital code. Both the local density approximation (LDA) and LDA+U treatment of the exchange-correlation energy were used. The investigations were focused on differences between electronic properties of both compounds. Our results indicate that the Ce-based system exhibits higher density of states at the Fermi level, dominated by the Ce 4f states, in contrast to its non f-electron counterpart. The Fermi surface (FS) of each compound originates from three bands and consists of both holelike and electronlike sheets. The specific FS nesting properties of only CeNiGe3 enable an occurrence of spin fluctuations of a helicoidal antiferromagnetic character that may lead to unconventional pairing mechanism in this superconductor. In turn, the topology of the FS in YNiGe3 reveals a possibility of multi-band superconductivity, which can explain the observed anomalous jump at Tc in its specific heat.
High resolution photoemission measurements have been carried out on non-superconducting SmOFeAs parent compound and superconducting Sm(O$_{1-x}$F$_x$)FeAs (x=0.12, and 0.15) compounds. The momentum-integrated spectra exhibit a clear Fermi cutoff that shows little leading-edge shift in the superconducting state which suggests the Fermi surface sheet(s) around the $Gamma$ point may not be gapped in this multiband superconductors. A robust feature at 13 meV is identified in all these samples. Spectral weight suppression near E$_F$ with decreasing temperature is observed in both undoped and doped samples that points to a possible existence of a pseudogap in these Fe-based compounds.
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