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

¹ Institute of Physics, Federal University of Mato Grosso - Cuiabá, MT 78060-900, Brazil
² Leibniz Institute for Solid State and Materials Research Dresden - Helmholtzstr. 20, D-01069 Dresden, Germany

Received: 26 October 2020
Accepted: 15 December 2020

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.