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Prog. Theor. Phys. Vol. 70 No. 6 (1983) pp. 1471-1484

[ Full Text PDF : FREE ACCESS (821K) ]

Theory of Electronic Structures and Lattice Distortions in Polyacetylene and Itinerant Peierls Systems. IV

— Coulomb Effects on Polarons —

Masaki Sasai and Hideo Fukutome

Department of Physics, Kyoto University, Kyoto 606

(Received August 3, 1983)

Abstract:

Effects of the π electron Coulomb interaction on polarons in trans-polyacetylene are studied by using the PPP Hamiltonian model developed in preceding papers of this series.
A polaron accompanies localized modulations of the charge density (CD), spin density (SD) and spin bond order (SBO) as well as a lattice distortion which is almost identical with the bond order (BO) modulation. The lattice distortion can have the reversal of the dimerization phase in a central region of polaron, so that the polaron looks as if a bound state of a soliton like kink and an antikink. The SD and CD modulations have their maxima not at the polaron center but at somewhat outside wings, so that they have a dip in a central region. The CD modulation is wider than the SD modulation and the lattice distortion. The CD modulation is much enhanced and expanded but the SD modulation is suppressed and contracted by the screening of the long range of the Coulomb interaction. The formation energy of a polaron is decreased by a much less amount than charged solitons upon the long range part screening.
A polaron accompanies four localized levels in the gap which are sensitively dependent on the screening of the Coulomb interaction. A suitably screened Coulomb potential can give the polaron and soliton levels in agreement with the experimental data. Not only the localized levels but also the polarization effect in the valence band has important contributions to the CD and SD modulations.


URL : http://ptp.ipap.jp/link?PTP/70/1471/
DOI : 10.1143/PTP.70.1471

[ Full Text PDF : FREE ACCESS (821K) ] Citation:

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Citing Article(s) :

  1. Journal of the Physical Society of Japan 57 (1988) pp. 3875-3886 :
    Correlation Effects on the Spin Soliton in Polyacetylene
    Kenji Yonemitsu, Yoshiyuki Ono and Yasushi Wada
  2. Journal of the Physical Society of Japan 61 (1992) pp. 199-216 :
    Superpolaron Model for Metallic Polyacetylene
    Akira Takahashi, Shoji Yamamoto and Hideo Fukutome
  3. Progress of Theoretical Physics Vol. 73 No. 1 (1985) pp. 1-17 :
    Continuum Version for the PPP Model of Polyacetylene and Other Half-Filled Peierls Systems
    Masaki Sasai and Hideo Fukutome
  4. Progress of Theoretical Physics Vol. 77 No. 6 (1987) pp. 1376-1390 :
    A Mechanism of Charged Soliton Conduction in a Doped Polyacetylene Chain
    Hideo Fukutome and Akira Takahashi
  5. Progress of Theoretical Physics Vol. 79 No. 1 (1988) pp. 61-76 :
    Zwitterionic and Diradical Breathers in Trans-Polyacetylene
    Masaki Sasai and Hideo Fukutome

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