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- W2330537467 abstract "Photorelaxation in a molecular crystal is investigated by a density-functional theory for the first time. A quasi-one-dimensional molecular compound, $(mathrm{EDO}mathrm{text{ensuremath{-}}}mathrm{TTF}{)}_{2}{mathrm{PF}}_{6}$, is known to exhibit a photoinduced phase transition, which is characterized as a transition from a (0110)-type charge-ordering insulator phase to a high-temperature metallic phase. First, we apply the method of embedding a cluster in a self-consistent environment and succeed in constructing a stable tetramer structure of EDO-TTF molecules. The reliance of this cluster is ensured by a vibrational analysis that well reproduces the IR and Raman frequencies particularly for $mathrm{C}=mathrm{C}$ stretching modes including a relatively large degree of electron--`molecular vibration' coupling. Second, relaxations in the photoexcited states of this cluster are investigated by adiabatic potential-surface analyses and full structural optimization. A reaction coordinate is found to be quite unique for a relatively high-energy excitation, namely, the so-called CT2 excitation, which is interpreted as leading to the photoinduced phase transition." @default.
- W2330537467 created "2016-06-24" @default.
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- W2330537467 date "2013-03-11" @default.
- W2330537467 modified "2023-10-17" @default.
- W2330537467 title "Revealing the Photorelaxation Mechanism in a Molecular Solid Using Density-Functional Theory" @default.
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- W2330537467 doi "https://doi.org/10.1103/physrevlett.110.116401" @default.
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