Volume 133, Number 2, January 2021
|Number of page(s)||5|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||22 March 2021|
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
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.
PACS: 71.10.Fd – Lattice fermion models (Hubbard model, etc.) / 31.15.A- – Ab initio / 71.30.+h – Metal-insulator transitions and other electronic transitions
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