First Principles Three-Dimensional Band-Structure of Trans-Polyacetylene
- 1 February 1985
- journal article
- Published by Taylor & Francis in Molecular Crystals and Liquid Crystals
- Vol. 117 (1) , 193-196
- https://doi.org/10.1080/00268948508074622
Abstract
The three-dimensional (3-D) band-structure of ideally crystalline trans-(CH)x is calculated self-consistently, with no adjustable parameter, using the LMTO-ASA method. The results are in good agreement with experiment. It is found that the quasi one-dimensional (1-D) behavior of the system is sensitive to the 3-D symmetry.Keywords
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