Self-Consistent Electronic Structures of Polyacetylene. The π Electrons

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, , Citation Michael Springborg 1986 Phys. Scr. 1986 306 DOI 10.1088/0031-8949/1986/T13/050

1402-4896/1986/T13/306

Abstract

The electronic structures of undimerized and dimerized trans and cis polyacetylene have been calculated by means of the first principles Linear-Muffin-Tin-Orbital method. The π electronic states, which are supposed to be particular important to many of the physical properties of polyacetylene, are investigated in detail. In this connection it is examined to which extent model Hamiltonians of the type used by Su, Schrieffer, and Heeger can be applied.

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10.1088/0031-8949/1986/T13/050