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Physica B Condensed Matter

Quantum Monte Carlo study of the alternating extended Peierls–Hubbard model applied to the trans-polyacetylene

Souraya Goumri‐Said, H. Aourag, Frédérique de Fornel, L. Salomon

Published Aug 1, 2001• 5 citations
Publisher
DOI
10.1016/s0921-4526(01)00278-2

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We study the effect of electron-electron correlations on the energetics of solitons in electron-phonon models of quasi one-dimensional materials. In these combined Peierls-Hubbard models, by use of quantum Monte Carlo techniques, we (1) establish that the ground state of an odd chain, singly charged or neutral, is a soliton; (2) calculate neutral-soliton creation energies; and (3) prove that "soliton doping" persists in the presence of correlations. We discuss the relevance of our results for trans-polyacetylene.