Electronic and Magnetic Properties of Superconducting Sr4V2Fe2As2O6Versus Sr4Sc2Fe2As2O6

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First principles of FLAPW-GGA calculations have been performed with the purpose to understand the peculiarities of band structure and Fermi surface topology for recently discovered 37 K superconductor: Sr4V2Fe2As2O6—in comparison with isostructural phase Sr4Sc2Fe2As2O6. Our main finding is that the replacement of Sc with V 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 of non-magnetic conducting [Fe2As2] blocks and [Sr4V2O6] blocks which exhibit magnetic half-metallic properties.

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