Electronic properties of superconducting Sr4V2Fe2As2O6 versus Sr4Sc2Fe2As2O6

TL;DR

This study uses first-principles calculations to compare the electronic structures of two similar superconductors, revealing that substituting Sc with V drastically changes their magnetic and conductive properties.

Contribution

It provides a detailed comparison of the electronic and magnetic properties of Sr4V2Fe2As2O6 and Sr4Sc2Fe2As2O6, highlighting the impact of element substitution.

Findings

Replacing Sc with V induces magnetic half-metallic behavior.

Sr4V2Fe2As2O6 has different electronic and magnetic properties than Sr4Sc2Fe2As2O6.

The substitution alters the band structure and Fermi surface topology.

Abstract

First principle FLAPW-GGA calculations have been performed with the purpose to understand the peculiarities of band structure and Fermi surface topology for recently discovered superconductor: Sr4V2Fe2As2O - in comparison with isostructural phase Sr4Sc2Fe2As2O6. Our main finding is that the replacement of Sc on vanadium leads to drastic transformation of electronic, magnetic and conductive properties of these materials: as against non-magnetic Sr4Sc2Fe2As2O6 which is formed from non-magnetic conducting [Fe2As2] and insulating [Sr4Sc2O6] blocks, Sr4V2Fe2As2O6 consists from non-magnetic conducting [Fe2As2] blocks and [Sr4V2O6] blocks which exhibit magnetic half-metallic properties.