Ground state oftrans-polyacetylene and the Peierls mechanism
- 24 April 1989
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 62 (17), 2016-2019
- https://doi.org/10.1103/physrevlett.62.2016
Abstract
It is shown formally that the Peierls expression is inadequate for studying the instabilities of a physically realizable one-dimensional chain of atoms, due to the long-range nature of the Coulomb interaction. Detailed total-energy studies of trans-polyacetylene, for both suggested crystal structures (P/n,P/a) and for the one-dimensional chain, establish that no appreciable total-energy minimum occurs for nonzero dimerization amplitude within the local-density approximation. The measured dimerization is discussed within the context of recent models of electron correlation.
Keywords
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