Electronic structure of Ti-doped Sr4Sc2Fe2As2O6

TL;DR

This study uses first-principles calculations to analyze how titanium doping alters the electronic structure of Sr4Sc2Fe2As2O6, turning insulating layers into conductors, which differs from typical Fe-As superconductor structures.

Contribution

It provides the first detailed electronic structure analysis of Ti-doped Sr4Sc2Fe2As2O6, revealing significant changes due to Ti insertion that impact conduction properties.

Findings

Ti doping transforms insulating layers into conductors.

Electronic structure significantly differs from typical Fe-As superconductors.

Conducting charge reservoirs emerge in Ti-doped phase.

Abstract

First principle FLAPW-GGA calculations have been performed with the purpose to understand the electronic properties for the newly synthesized tetragonal (space group P4/nmm) layered iron arsenide-oxide: Sr4Sc2Fe2As2O6 doped with titanium. The total and partial densities of states, low-temperature electron specific heat and molar Pauli paramagnetic susceptibility have been obtained and discussed for Sr4ScTiFe2As2O6 in comparison with parent phase Sr4Sc2Fe2As2O6. Our results show that the insertion of Ti into Sc sublattice of iron arsenide-oxide phase Sr4Sc2Fe2As2O6 leads to principal change of its electronic structure; in result the insulating so-called "charge reservoirs', i.e. perovskite-based [Sr4Sc2O6] blocks became conducting. This situation differs essentially from the known picture for all others Fe-As superconductors where the conducting [Fe2As2] blocks are separated by isolating blocks.