We report first-principles local-density functional pseudopotential calculations of static and dynamic electronic structure properties of crystalline 3-D trans--(CH)/sub x/. We find a broken symmetry ground state of P2/sub 1//a symmetry with in-phase dimerizations. Using a Green's function technique, we show that the 3-D character of the electronic band edge states strongly suppresses self-trapping, destabilizing polarons and possibly bipolarons as well in perfectly ordered 3-D trans--(CH)/sub x/. 26 refs.
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We report first-principles local-density functional pseudopotential calculations of static and dynamic electronic structure properties of crystalline 3-D trans--(CH)/sub x/. We find a broken symmetry ground state of P2/sub 1//a symmetry with in-phase dimerizations. Using a Green's function technique, we show that the 3-D character of the electronic band edge states strongly suppresses self-trapping, destabilizing polarons and possibly bipolarons as well in perfectly ordered 3-D trans--(CH)/sub x/. 26 refs.
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Vogl, Peter & Campbell, David K.3-D structures and intrinsic defects in trans-polyacetylene,
article,
January 1, 1989;
New Mexico.
(https://digital.library.unt.edu/ark:/67531/metadc1089219/:
accessed May 22, 2024),
University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu;
crediting UNT Libraries Government Documents Department.
