Abstract
We numerically investigate the neutral-ionic (NI) phase transition on the basis of the ionic extended Hubbard model with electron-lattice coupling as well as inter-chain Coulomb interaction. Finite-temperature (T) phase transitions are examined by a quantum Monte Carlo method, within adiabatic approximation for the lattice displacement together with inter-chain mean-field treatment. The NI transition either with or without the electron-lattice coupling is of first-order at low-T and transforms into a cross-over regime with increasing T. We confirm there exist two phases in the ionic region: with and without lattice dimerization, as suggested in recent experiments. The former is ferroelectric, which is rooted in the Coulomb interactions and a spin-Peierls mechanism.
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