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Register a new userBand structure of (Sr3Sc2O5)Fe2As2 as a possible parent phase for new FeAs superconductors
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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.
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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.
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.
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.
Ternary iron arsenide EuFe$_2$As$_2$ with ThCr$_2$Si$_2$-type structure has been studied by magnetic susceptibility, resistivity, thermopower, Hall and specific heat measurements. The compound undergoes two magnetic phase transitions at about 200 K and 20 K, respectively. The former was found to be accompanied with a slight drop in magnetic susceptibility (after subtracting the Curie-Weiss paramagnetic contribution), a rapid decrease in resistivity, a large jump in thermopower and a sharp peak in specific heat with decreasing temperature, all of which point to a spin-density-wave-like antiferromagnetic transition. The latter was proposed to be associated with an A-type antiferromagnetic ordering of Eu$^{2+}$ moments. Comparing with the physical properties of the iso-structural compounds BaFe$_2$As$_2$ and SrFe$_2$As$_2$, we expect that superconductivity could be induced in EuFe$_2$As$_2$ through appropriate doping.
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