Polarons and bipolarons in conjugated polymers: a density matrix renormalization group study

摘要

Relative stability between a polaron and a bipolarons in nondegenerate conjugated polymers is investigated by the UHF and the density matrix renormalization group (DMRG) methods in the extended Hubbard-Peierls model. Lattice distortion is optimized by using the Hellmann-Feynman condition. We show that relative stability is very sensitive to electron correlation and that the correlation effect stabilizes the bipolaron state in the case the on-site Hubbard U is much larger than nearest-neighbor V, Furthermore, a new mechanism to stabilize bipolaron in strong V regime is suggested. [References: 10]