First-principles characterization of the electronic structure of the molecular superconductor beta-(BEDT-TTF)2IBr2

Y. -J. Lee, R.M. Nieminen, P. Ordejon, E. Canadell

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Abstract

The electronic structure of the molecular superconductor β−(BEDT−TTF)2IBr2 has been studied by means of first-principles density functional calculations. The calculated transverse cross section of the Fermi surface is in excellent agreement with that reconstructed from magnetoresistance measurements. It is shown that the cylindrical Fermi surface exhibits warping (the dispersion along the interlayer direction is of the order of 0.8–1.7 % of the dispersion in the conducting plane) and that it does not contain any additional small pocket. These features provide support for a recent proposal concerning the much debated question of the origin of the slow magnetoresistance oscillations exhibited by this material.
Original languageEnglish
Article number180505
Pages (from-to)1-4
JournalPhysical Review B
Volume67
Issue number18
DOIs
Publication statusPublished - 2003
MoE publication typeA1 Journal article-refereed

Keywords

  • DFT
  • Fermi-surface
  • superconductor

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