Self-consistent electronic structures of polyacetylene
- 15 June 1986
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 33 (12), 8475-8489
- https://doi.org/10.1103/physrevb.33.8475
Abstract
The recently developed first-principles linear-muffin-tin-orbital method for calculating the electronic structure of helical polymers is applied to polyacetylene. Total energies, charge densities, and energy bands are calculated for five different geometries of trans- and cis-polyacetylene. The dimerization of trans-polyacetylene is furthermore investigated and the configuration coordinate is determined. It is analyzed whether the results can be explained with simple model Hamiltonians of the Su-Schrieffer-Heeger type.
Keywords
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