Reproduction of the Charge Density Wave Phase Diagram in 1T-TiSe2 Exposes its Excitonic Character

Recent experiments suggest that excitonic degrees of freedom play an important role in precipitating the charge density wave (CDW) transition in 1T-TiSe2. Through systematic calculations of the electronic and phonon spectrum based on density functional perturbation theory, we show that the predicted critical doping of the CDW phase overshoots the experimental value by 1 order of magnitude. In contrast, an independent self-consistent many-body calculation of the excitonic order parameter and renormalized band structure is able to capture the experimental phase diagram in extremely good qualitative and quantitative agreement. This demonstrates that electron-electron interactions and the excitonic instability arising from direct electron-hole coupling are pivotal to accurately describe the nature of the CDWin this system. This has important implications to understand the emergence of superconductivity within the CDWphase of this and related systems.