Concerning the first-order phase transition in the low-dimensional organic superconductor (BEDO-TTF)2ReO4 · H2O. Crystal and electronic band structures below the phase transition (T = 170 K)

S. S. Khasanov, B. Zh Narymbetov, L. V. Zorina, L. P. Rozenberg, R. P. Shibaeva, N. D. Kushch, E. B. Yagubskii, R. Rousseau, E. Canadell

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The effect of the first-order phase transition occurring around 220 K on the crystal and electronic structure of the molecular superconductor (BEDO-TTF)2ReO4 · H2O has been studied. The crystal structure at 170 K has been determined and it is found that the main structural change resulting from the phase transition is connected with a rotation of the ReO-4 anions. This rotation leads to changes in the S⋯S and S⋯O intermolecular contacts within the BEDO-TTF donor layers. How these structural changes affect the electronic structure of the salt is studied by comparing the transfer integrals for the different donor⋯donor intermolecular interactions calculated for the room temperature and 170 K crystal structures. It is shown that Fermi surfaces for the 170 K and room temperature structures are very similar, do not exhibit nesting properties, and can be described as resulting from the hybridization of superposing ellipses.

Original languageEnglish
Pages (from-to)419-428
Number of pages10
JournalEuropean Physical Journal B
Issue number4
Publication statusPublished - Jan 1 1998



  • 61.66.Hq Organic compounds
  • 74.70.Kn Organic superconductors

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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