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

TL;DR

This paper presents ab initio calculations of the electronic structure of the newly synthesized 17K superconductor Sr4Sc2Fe2P2O6, comparing it with a hypothetical arsenide analog and related compounds.

Contribution

It provides detailed electronic structure data and insights for Sr4Sc2Fe2P2O6 and compares it with a hypothetical Sr4Sc2Fe2As2O6, expanding understanding of layered iron-based superconductors.

Findings

Optimized structural parameters for Sr4Sc2Fe2P2O6.

Electronic band structure and density of states characterized.

Comparison with hypothetical arsenide phase and related superconductors.

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.