Bond alternation, on-site Coulomb correlations, and solitons in polyacetylene
- 15 August 1981
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 24 (4) , 2168-2173
- https://doi.org/10.1103/physrevb.24.2168
Abstract
We explore the effect of including electronic on-site Coulomb correlations on the energy of solitons in polyacetylene within an unrestricted Hartree-Fock calculation for finite chains. For parameters characteristic of polyacetylene, we find that the conjugated non-magnetic ground state occurs only when the strength of the on-site electronic repulsion () is less than 4.66 eV. For this range of no significant changes occur in soliton energies and widths upon inclusion of on-site electronic repulsion.
Keywords
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