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

Abstract

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 x NbO2 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.