Local atomic structure of superconducting FeSe1-x Tex

Despina Louca, K. Horigane, A. Llobet, R. Arita, S. Ji, N. Katayama, S. Konbu, K. Nakamura, T. Y. Koo, P. Tong, K. Yamada

Research output: Contribution to journalArticlepeer-review

79 Citations (Scopus)


The isovalent substitution of Te for Se in the superconducting α-FeSe raises TC where the average chalcogen-Fe bond angle decreases and the chalcogen-Fe distance increases. Locally, however, the Se and Te ions do not share the same site and have two distinct z coordinates, in contrast to what is presumed in the P4/nmm symmetry. The local bond angle between the chalcogens and Fe increases with the substitution, consistent with the rise in T C, the Fe-Te bonds become shorter than in the binary FeTe, while the Fe-Se bonds stay the same as in the binary. Ab initio calculations based on spin density functional theory yielded an optimized structure with distinct z coordinates for Se and Te, in addition to a stronger hybridization of Te with Fe.

Original languageEnglish
Article number134524
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number13
Publication statusPublished - Apr 26 2010
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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