A density-functional study of undoped and doped trans polyacetylene

Abstract

The first-principles, density-functional, full-potential, LMTO method for helical polymers is applied to trans polyacetylene, yielding an optimized structure with non-vanishing CC bond-length alternation in good agreement with experiments and in disagreement with another recent density-functional study. It is further demonstrated that the method gives realistic photo-electron spectra without any adjustment, and that information about the energy-loss function can be extracted. Moreover, results of Compton scattering are predicted, and, finally, preliminary results on highly doped polyacetylene are presented.