Preprint
Jul 2026
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. Capturing their temperature-dependent structural evolution using conventional first-principles molecular dynamics (MD) remains challenging because of the large super...
Valentina Nesterova, Tribhuwan Pandey, T. Berlijn et al.
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