Band structure of new layered 17 K superconductor Sr4Sc2Fe2P2O6 in comparison with hypothetical Sr4Sc2Fe2As2O6

Abstract

The results of the ab initio FLAPW-GGA calculations of the band structure of the newly synthesized tetragonal (space group P4/nmm) layered iron phosphide-oxide: 17K superconductor Sr4Sc2Fe2P2O6 are presented. For Sr4Sc2Fe2P2O6 the optimized structural data, the energy bands, total and partial densities of states, Fermi surface topology, low-temperature electron specific heat and molar Pauli paramagnetic susceptibility have been determined and discussed in comparison with hypothetical isostructural iron arsenide-oxide phase Sr4Sc2Fe2As2O6 and related layered FeAs and FeP superconductors.

15 pages, 6 figures