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Register a new userBand structure of SrFeAsF and CaFeAsF as parent phases for a new group of oxygen-free FeAs superconductors
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By means of first-principle FLAPW-GGA calculations, we have investigated the electronic properties of the newly discovered layered quaternary systems SrFeAsF and CaFeAsF as parent phases for a new group of oxygen-free FeAs superconductors. The electronic bands, density of states, Fermi surfaces, atomic charges, together with Sommerfeld coefficients and molar Pauli paramagnetic susceptibility have been evaluated and discussed in comparison with oxyarsenide LaFeAsO - a parent phase for a new class of high-temperature (Tc about 26-56K) oxygen-containing FeAs superconductors. Similarity of our data for SrFeAsF and CaFeAsF with the band structure of oxygen-containing FeAs superconducting materials may be considered as theoretical background specifying the possibility of superconductivity in these oxygen-free systems.
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The full-potential linearized augmented plane wave method with the generalized gradient approximation for the exchange and correlation potential (LAPW-GGA) is used to understand the electronic band structure of fluorine-arsenide SrFeAsF as a possible parent material for a new group of oxygen-free FeAs superconductors. The electronic bands, density of states, Fermi surface and atomic charges have been evaluated and discussed for high-temperature tetragonal and low-temperature orthorhombic SrFeAsF phases.
By means of first-principles FLAPW-GGA calculations, we have investigated the electronic properties of the newly synthesized layered phase - (Sr3Sc2O5)Fe2As2. The electronic bands, density of states and Fermi surface have been evaluated. The resembling of our data for (Sr3Sc2O5)Fe2As2 with band structure pictures of known FeAs superconducting materials may be considered as the theoretical background specifying the possibility for (Sr3Sc2O5)Fe2As2 to become a parent phase for new FeAs superconductors.
Very recently, the tetragonal BiOCuS was synthesized and declared as a new superconducting system with Fe-oxypnictide - related structure. Here, based on first-principle FLAPW-GGA calculations, the structural parameters, electronic bands picture, density of states and electron density distribution for BiOCuS are investigated for the first time. Our results show that, as distinct from related metallic-like FeAs systems, BiOCuS phase behaves as an ionic semiconductor with the calculated indirect band gap at about 0.48 eV. The superconductivity for BiOCuS may be achieved exclusively by doping of this phase. Our preliminary results demonstrate that as a result of hole doping, the [CuS] blocks become conducting owing to mixed Cu 3d + S 3p bands located near the Fermi level. For the hole doped BiOCuS the Fermi surface adopts a quasi-two-dimensional character, similarly to FeAs SCs.
A new compound with the FeAs-layers, namely (Sr_3Sc_2O_5)Fe_2As_2 (abbreviated as FeAs-32522), was successfully fabricated. It has a layered structure with the space group of I4/mmm, and with the lattice constants a = 4.069 $AA$ and c = 26.876 $AA$. The in-plane Fe ions construct a square lattice which is close to that of other FeAs-based superconductors, such as REFeAsO (RE = rare earth elements) and (Ba,Sr)Fe_2As_2. However the inter FeAs-layer spacing in the new compound is greatly enlarged. The temperature dependence of resistivity exhibits a weak upturn in the low temperature region, but a metallic behavior was observed above about 60 K. The magnetic susceptibility shows also a non-monotonic behavior. Interestingly, the well-known resistivity anomaly which was discovered in all other parent compounds, such as REFeAsO, (Ba,Sr)Fe_2As_2 and (Sr,Ca,Eu)FeAsF and associated with the Spin-Density-Wave (SDW)/structural transition has not been found in the new system either on the resistivity data or the magnetization data. This could be induced by the large spacing distance between the FeAs-planes, therefore the antiferromagnetic correlation between the moments of Fe ions in neighboring FeAs-layers cannot be established. Alternatively it can also be attributed to the self-doping effect between Fe and Sc ions. The Hall coefficient R_H is negative but strongly temperature dependent in wide temperature region, which indicates the dominance of electrical conduction by electron-like charge carriers and probably a multi-band effect or a spin related scattering effect. It is found that the magnetoresistance cannot be described by the Kohlers rule, which gives further support to above arguments.
We report the first comprehensive high-resolution angle-resolved photoemission measurements on CeFeAsO, a parent compound of FeAs-based high temperature superconductors with a mangetic/structural transition at $sim$150 K. In the magnetic ordering state, four hole-like Fermi surface sheets are observed near $Gamma$(0,0) and the Fermi surface near M(+/-$pi$,+/-$pi$) shows a tiny electron-like pocket at M surrounded by four Dirac cone-like strong spots. The unusual Fermi surface topology deviates strongly from the band structure calculations. The electronic signature of the magnetic/structural transition shows up in the dramatic change of the quasiparticle scattering rate. A dispersion kink at $sim$ 25meV is for the first time observed in the parent compound of Fe-based superconductors.
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