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Electronic structure of Ti-doped Sr4Sc2Fe2As2O6 as a possible parent phase for the new FeAs superconductors

  • Research Article
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Central European Journal of Physics

Abstract

First principle FLAPW-GGA calculations have been performed with the purpose to understand the effect of Ti-doping on the electronic properties for the newly discovered tetragonal iron arsenide-oxide Sr4Sc2Fe2As2O6 (abbreviated as FeAs42226) as the possible parent phase for the new FeAs superconductors. Our results show that the insertion of Ti into Sc sublattice of this five-component iron arsenide-oxide phase leads to the resolute change of electronic structure of FeAs42226. Namely, the insulating oxygen-containing [Sr4Sc2O6] blocks in Ti-doped FeAs42226 became conducting, and this differs essentially from the known picture for all others FeAs superconductors where the conducting [Fe2As2] blocks are alternated with insulating blocks. Moreover in sharp contrast with FeAs-based superconductors with Fe 3d bands near the Fermi level, for Ti-doped FeAs42226 in this region the Ti 3d states are dominated, whereas the Fe 3d states are suppressed.

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Authors and Affiliations

  1. Institute of Solid State Chemistry, Ural Division, Russian Academy of Sciences, Pervomaiskaya St., 91, Ekaterinburg, 620990, Russia

    Igor R. Shein & Alexander Ivanovskii

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  1. Igor R. Shein
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  2. Alexander Ivanovskii
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Correspondence to Alexander Ivanovskii.

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Shein, I.R., Ivanovskii, A. Electronic structure of Ti-doped Sr4Sc2Fe2As2O6 as a possible parent phase for the new FeAs superconductors. centr.eur.j.phys. 8, 432–437 (2010). https://doi.org/10.2478/s11534-009-0120-y

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  • DOI: https://doi.org/10.2478/s11534-009-0120-y

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