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First-principles characterization of the electronic structure of the molecular superconductor beta-(BEDT-TTF)2IBr2
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© 2003 American Physical Society (APS). This is the accepted version of the following article: Lee, Y. J. & Nieminen, Risto M. & Ordejon, P. & Canadell, E. 2003. First-principles characterization of the electronic structure of the molecular superconductor beta-(BEDT-TTF)2IBr2. Physical Review B. Volume 67, Issue 18. 180505/1-4. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.67.180505, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.67.180505.
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en
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180505/1-4
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Physical Review B, Volume 67, Issue 18
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.
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Lee, Y. J. & Nieminen, Risto M. & Ordejon, P. & Canadell, E. 2003. First-principles characterization of the electronic structure of the molecular superconductor beta-(BEDT-TTF)2IBr2. Physical Review B. Volume 67, Issue 18. 180505/1-4. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.67.180505.