Quantum and thermal charge-transfer fluctuations for neutral-ionic phase transitions in the one-dimensional extended Hubbard model with alternating potentials

Abstract

Effects of quantum and thermal fluctuations on transitions between the ionic phase and the neutral phase are studied by applying the finite-temperature density-matrix renormalization-group method to the one-dimensional extended Hubbard model with alternating potentials at half filling. Charge-transfer fluctuations lower the energy of the neutral phase more than that of the ionic phase, which is in contrast to the spin fluctuations favoring the ionic phase. As a consequence, with increasing intermolecular overlap between the neighboring donor and acceptor sites, we expect a spin-fluctuation-induced transition from the neutral phase to the ionic phase, and a charge-transfer-fluctuation-induced transition from the ionic phase to the neutral phase, near the phase boundary. Relevance to a recently observed phase transition in a new class of mixed-stack charge-transfer complexes is discussed.