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

• Authors: Igor Shein , Alexander Ivanovskii
• Languages of publication: EN

Abstracts

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.

Keywords

EN

Sr4Sc2Fe2As2O6 ; Ti impurities, electronic properties; ab initio calculations

• Publisher: De Gruyter Open
• Journal: Open Physics
• Year: 2010
• Volume: 8
• Issue: 3
• Pages: 432-437

Dates

published

1 - 6 - 2010

online

24 - 4 - 2010

Contributors

author

Igor Shein

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

author

Alexander Ivanovskii

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

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Identifiers

DOI

10.2478/s11534-009-0120-y