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

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

Charge-density-wave (CDW) phases in 1T transition-metal dichalcogenides arise from strong electron-phonon coupling and accompanying lattice instabilities. Capturing their temperature-dependent structural evolution using conventional first-principles molecular dynamics (MD)…