Ground state of trans-polyacetylene and the Peierls mechanism

J. Ashkenazi, W. E. Pickett, H. Krakauer, C. S. Wang, B. M. Klein, and S. R. Chubb
Phys. Rev. Lett. 62, 2016 – Published 24 April 1989; Erratum Phys. Rev. Lett. 63, 1539 (1989)
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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 (P21/n,P21/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.

  • Received 15 August 1988

DOI:https://doi.org/10.1103/PhysRevLett.62.2016

©1989 American Physical Society

Erratum

Ground State of trans-Polyacetylene and the Peierls Mechanism

J. Ashkenazi, W. E. Pickett, H. Krakauer, C. S. Wang, B. M. Klein, and S. R. Chubb
Phys. Rev. Lett. 63, 1539 (1989)

Authors & Affiliations

J. Ashkenazi, W. E. Pickett, H. Krakauer, C. S. Wang, B. M. Klein, and S. R. Chubb

  • Department of Physics, Technion, Haifa 32000, Israel
  • Condensed Matter Physics Branch, Naval Research Laboratory, Washington, D.C. 20375-5000
  • Department of Physics, College of William and Mary, Williamsburg, Virginia 23185
  • Department of Physics, University of Maryland, College Park, Maryland 20742
  • Sachs/Freeman Associates, Inc., Landover, Maryland 20785-5396

Comments & Replies

Comment on ‘‘Ground state of trans-polyacetylene and the Peierls mechanism’’

J. W. Mintmire and C. T. White
Phys. Rev. Lett. 63, 2532 (1989)

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Vol. 62, Iss. 17 — 24 April 1989

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