2012/09/20 by Johannes Ferber, Kateryna Foyevtsova, Ferber, Johannes +5
Materials Science · Physics and Astronomy · #FOS: Physical sciences #Magnetism in coordination complexes #Organic and Molecular Conductors Research #Physics of Superconductivity and Magnetism #Strongly Correlated Electrons (cond-mat.str-el) #Superconductivity (cond-mat.supr-con)
paper · pdf · doi:10.48550/arxiv.1209.4466
openalex publication_date 2012/09/20 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
A few organic conductors show a diversity of exciting properties like Mott\ninsulating behaviour, spin liquid, antiferromagnetism, bad metal or\nunconventional superconductivity controlled by small changes in temperature,\npressure or chemical substitution. While such a behaviour can be\ntechnologically relevant for functional switches, a full understanding of its\nmicroscopic origin is still lacking and poses a challenge in condensed matter\nphysics since these phases may be a manifestation of electronic correlation.\nHere we determine from first principles the microscopic nature of the\nelectronic phases in the family of organic systems\nkappa-(ET)2Cu[N(CN)2]BrxCl1-x by a combination of density functional theory\ncalculations and the dynamical mean field theory approach in a new form adapted\nfor organic systems. By computing spectral and optical properties we are able\nto disentangle the origin of the various optical transitions in these materials\nand prove that correlations are responsible for relevant features. Remarkably,\nwhile some transitions are inherently affected by correlations, others are\ncompletely uncorrelated. We discuss the consequences of our findings for the\nphase diagram in these materials.\n