Local atomic structure of superconducting FeSe1-x Tex

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

Research output: Contribution to journalArticle

71 Citations (Scopus)

Abstract

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
Volume81
Issue number13
DOIs
Publication statusPublished - Apr 26 2010
Externally publishedYes

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Chalcogens
atomic structure
Substitution reactions
substitutes
guy wires
Density functional theory
density functional theory
Ions
symmetry
ions

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Local atomic structure of superconducting FeSe1-x Tex . / Louca, Despina; Horigane, Kazumasa; Llobet, A.; Arita, R.; Ji, S.; Katayama, N.; Konbu, S.; Nakamura, K.; Koo, T. Y.; Tong, P.; Yamada, K.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 81, No. 13, 134524, 26.04.2010.

Research output: Contribution to journalArticle

Louca, D, Horigane, K, Llobet, A, Arita, R, Ji, S, Katayama, N, Konbu, S, Nakamura, K, Koo, TY, Tong, P & Yamada, K 2010, 'Local atomic structure of superconducting FeSe1-x Tex ', Physical Review B - Condensed Matter and Materials Physics, vol. 81, no. 13, 134524. https://doi.org/10.1103/PhysRevB.81.134524
Louca, Despina ; Horigane, Kazumasa ; Llobet, A. ; Arita, R. ; Ji, S. ; Katayama, N. ; Konbu, S. ; Nakamura, K. ; Koo, T. Y. ; Tong, P. ; Yamada, K. / Local atomic structure of superconducting FeSe1-x Tex In: Physical Review B - Condensed Matter and Materials Physics. 2010 ; Vol. 81, No. 13.
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AU - Louca, Despina

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AU - Ji, S.

AU - Katayama, N.

AU - Konbu, S.

AU - Nakamura, K.

AU - Koo, T. Y.

AU - Tong, P.

AU - Yamada, K.

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