Electronic correlation and s-wave pairing effects in hole-doped LiNbO₂: A DFT+DMFT study

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

Received: 19 October 2023
Accepted: 23 January 2024

Abstract

We compute the electronic many-particle properties of the normal and s-wave superconducting state of hole-doped lithium niobite (LiNbO₂), taking into account local dynamical correlations by means of density functional plus dynamical mean-field theory (DFT+DMFT). Our results for the one-band Hubbard model yield a consistent picture for the electronic structure reconstruction of Li_xNbO₂ and point at the importance of single-band electron correlations for understanding the emergent collective superfluid spectra as well as the hidden nature of the Fermi liquid electronic state that might host a s-wave superconducting phase at low teperatures.