Atomistic electronic structure in the single-chain limit of organic conductors

Abstract

Using density functional dynamical mean-field theory we show how electronic interactions can tune a dispersive band structure such that it develops atomistic Landau-Fermi liquidness. Thereby, we show how a relaxed single chain with electron densities slightly below half filling can improve orbital selectivity with coexisting metallic and semiconducting states. Our setup provides a well-controlled environment at the atomistic scale to understand the principles behind orbital-selective electronic reconstruction and the interplay between electron interactions and local electron-hole doping in the single-chain limit of organic conductors.