Electron correlations rule the phonon-driven instability in single-layer TiSe2

Abstract

We investigate the controversial case of charge-density-wave (CDW) order in single layer 1T-TiSe$_2$ by employing the density functional perturbation theory with on-site Hubbard interactions. The results emphasize the crucial role of electron correlations via Hubbard corrections in order to capture the accurate electronic structure, low- and high-temperature limits of the CDW phonon mode, and temperature-charge phase diagram. We show, in close agreement with the experiments, that total phase diagram consists of both commensurate and incommensurate CDW regions, where the latter coincide with the superconductive phase and might be instrumental for its formation. In addition to the established roles of quantum lattice fluctuations and excitonic interactions, our analysis emphasizes the overlooked crucial role of the momentum dependent electron-phonon coupling and electron correlations for the CDW phase transition in single layer TiSe$_2$.