Abstract
Abstract Because π electrons in polymers possess a broad band, the off-diagonal part of the electron interaction, which is omitted in the extended Hubbard model, plays an essential role in the competition between bond-order waves (BOWs) and spindensity waves (SDWs). Our study, which goes beyond the extended Hubbard model and the Hartree-Fock approximation, shows that this competition depends on the range of the electron interaction; a short interaction range, where the off-diagonal part is more effective, is in favor of SDW. It is also shown that the correlation effect works against the exchange effect in building up the SDW.
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