Structural and electronic properties of the 17 K superconductor Sr2ScFePO3 in comparison to Sr2ScFeAsO3 from first principles calculations

The results of ab initio full-potential method with mixed basis APW+lo-generalized gradient approximation calculations of the band structure of the recently synthesized tetragonal (space group P4/nmm) layered iron-phosphide oxide 17 K superconductor Sr2ScFePO3 are presented in comparison with the hypothetical isostructural iron-arsenide-oxide phase Sr2ScFeAsO3. For these phases, the optimized structural data, energy bands, total and partial densities of states, Fermi-surface topology, low-temperature electron specific heat, and molar Pauli paramagnetic susceptibility have been obtained and discussed in comparison with available experiments with hypothetical and related layered FeAs and FeP superconductors.