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Electronic‐phase transition of the Hartree–Fock solution of the infinite one‐dimensional system: Structural change in an arbitrarily doped polyacetylene chain
Author(s) -
Tanaka Kazuyoshi,
Takata Akira,
Okada Mayumi,
Yamabe Tokio
Publication year - 1993
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560470502
Subject(s) - polyacetylene , doping , phase transition , charge density wave , chain (unit) , condensed matter physics , soliton , phase (matter) , hartree–fock method , charge density , wave function , materials science , physics , chemistry , quantum mechanics , superconductivity , nonlinear system
The concept of the electronic‐phase transition of the Hartree–Fock solution has been applied to an arbitrarily doped polyacetylene (PA) chain to examine the structural change of the polymer skeletons under such doping regimes. It has been found that the n ‐doped PA chain tends to suppress the generation of the charge‐density wave ( CDW ) phase, whereas the p ‐doped PA favors the CDW phase leading to the charged‐soliton shape. © 1993 John Wiley & Sons, Inc.