Electronic structure of single layer 1T-NbSe${}_2$: interplay of lattice distortions, non-local exchange, and Mott-Hubbard correlations

E. Kamil, J. Berges, G. Schönhoff +4

Using ab-initio calculations we reveal the nature of the insulating phase recently found experimentally in monolayer 1T-NbSe${}_2$. We find soft phonon modes in a large parts of the…