Unveiling the microscopic nature of correlated organic conductors: The case of κ -(ET) 2Cu [N(CN) 2] Br x Cl 1-x

Johannes Ferber, Kateryna Foyevtsova, Harald Olaf Jeschke, Roser Valentí

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

A few organic conductors show a diversity of exciting properties like Mott insulating behavior, spin liquid, antiferromagnetism, bad metal, or unconventional superconductivity controlled by small changes in temperature, pressure, or chemical substitution. While such a behavior can be technologically relevant for functional switches, a full understanding of its microscopic origin is still lacking and poses a challenge in condensed matter physics since these phases may be a manifestation of electronic correlation. Here we determine from first principles the microscopic nature of the electronic phases in the family of organic systems κ-(ET)2Cu[N(CN)2]BrxCl1-x by a combination of density functional theory calculations and the dynamical mean field theory approach in a form adapted for organic systems. By computing spectral and optical properties we are able to disentangle the origin of the various optical transitions in these materials and prove that correlations are responsible for relevant features. Remarkably, while some transitions are inherently affected by correlations, others are completely uncorrelated. We discuss the consequences of our findings for the phase diagram in these materials.

Original languageEnglish
Article number205106
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume89
Issue number20
DOIs
Publication statusPublished - May 8 2014
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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