Charge-Density-Wave Phase Transitions in Monolayer 1T-TaS2 from Universal Machine Learning Molecular Dynamics

Valentina Nesterova, Tribhuwan Pandey, Tom Berlijn +3

Charge-density-wave (CDW) phases in 1T transition-metal dichalcogenides arise from strong electron-phonon coupling and accompanying lattice instabilities. Capturing their temperatu…