Ab initio molecular dynamics shows that thermal lattice fluctuations continuously halve the DFT+U band gap of monolayer 1T-TaS2 below the CDW transition, while the static CDW amplitude stays nearly constant.
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Renormalization of the Mott gap by lattice entropy: The case of 1T-TaS2
Ab initio molecular dynamics shows that thermal lattice fluctuations continuously halve the DFT+U band gap of monolayer 1T-TaS2 below the CDW transition, while the static CDW amplitude stays nearly constant.