Self-consistent calculation of solitons in polyacetylene
Review articleOpen access
Abstract:

AbstractWe present a self-consistent calculation of the electronic structure of a single-site soliton present in a infinite chain of trans-polyacetylene. It is shown that the inclusion of on-site (Hubbard) electron-electron repulsion terms induces a spin redistribution of the system giving origin to sites of negative spin density. The importance of including off-diagonal repulsion terms is discussed.

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