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2010 | 8 | 3 | 432-437
Tytuł artykułu

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

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
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.
Wydawca

Czasopismo
Rocznik
Tom
8
Numer
3
Strony
432-437
Opis fizyczny
Daty
wydano
2010-06-01
online
2010-04-24
Twórcy
autor
  • Institute of Solid State Chemistry, Ural Division, Russian Academy of Sciences, Pervomaiskaya St., 91, Ekaterinburg, 620990, Russia
  • Institute of Solid State Chemistry, Ural Division, Russian Academy of Sciences, Pervomaiskaya St., 91, Ekaterinburg, 620990, Russia, ivanovskii@ihim.uran.ru
Bibliografia
  • [1] Y. Kamihara, T. Watanabe, M. Hirano, H. Hosono, J. Am. Chem. Soc. 130, 3296 (2008) http://dx.doi.org/10.1021/ja800073m[Crossref]
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  • [15] P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, J. Luitz, WIEN2k, An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties (Vienna University of Technology, Vienna, 2001)
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  • [18] M. Tegel et al., arXiv:0904.0479 [WoS]
  • [19] X. Zhu et al., arXiv:0904.0972 [WoS]
Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11534-009-0120-y
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