Band structure of (Sr3Sc2O5)Fe2As2 as a possible basis phase of new FeAs superconductors

Abstract

The results of the ab initio FLAPW-GGA computations of the band structure of the recently synthesized layered tetragonal (space group I4/mmm) arsenide (Sr3Sc2O5)Fe2As2 as a possible basis phase of a new group of FeAs superconductors are presented. For (Sr3Sc2O5)Fe2As2, the energy bands, electron state density distributions, Fermi surface topology, low-temperature electron specific heat, molar Pauli paramagnetic susceptibility, and effective atomic charges have been determined. These results are discussed compared to similar data for the layered tetragonal crystals LaFeAsO, SrFeAsF, SrFe2As2, and LiFeAs that are the basis phases of the recently discovered high-temperature (TC ∼ 26–56 K) 《1111》, 《122》, and 《111》 FeAs superconductors.