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, Roger Rousseau, E. Canadell

Research output: Contribution to journalArticle

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Abstract

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
Volume1
Issue number4
Publication statusPublished - 1998

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organic superconductors
Band structure
Superconducting materials
Crystal structure
Phase transitions
Crystals
crystal structure
Electronic structure
electronics
electronic structure
crystals
Fermi surface
ellipses
room temperature
Fermi surfaces
Anions
Negative ions
Salts
anions
salts

Keywords

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

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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

In: European Physical Journal B, Vol. 1, No. 4, 1998, p. 419-428.

Research output: Contribution to journalArticle

Khasanov, S. S. ; Narymbetov, B. Zh ; Zorina, L. V. ; Rozenberg, L. P. ; Shibaeva, R. P. ; Kushch, N. D. ; Yagubskii, E. B. ; Rousseau, Roger ; Canadell, E. / 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). In: European Physical Journal B. 1998 ; Vol. 1, No. 4. pp. 419-428.
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abstract = "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.",
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AU - Khasanov, S. S.

AU - Narymbetov, B. Zh

AU - Zorina, L. V.

AU - Rozenberg, L. P.

AU - Shibaeva, R. P.

AU - Kushch, N. D.

AU - Yagubskii, E. B.

AU - Rousseau, Roger

AU - Canadell, E.

PY - 1998

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N2 - 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.

AB - 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.

KW - 61.66.Hq Organic compounds

KW - 74.70.Kn Organic superconductors

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