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  1. 1 2010

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  1. 1 Ivanovskii A.

  2. 1 Shein I.

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

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Shein I., Ivanovskii A.
Open Physics
|
2010
|
vol. 8
|
issue 3
432-437
EN
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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