SELF-CONSISTENT CALCULATION OF SOLITONS IN POLYACETYLENE.

被引：0
|
作者：
Dos Santos, M.C. [1 ]
De Melo, C.P. [1 ]
机构：
[1] Univ Federal de Pernambuco, Recife, Braz, Univ Federal de Pernambuco, Recife, Braz
来源：
Synthetic Metals | 1986年 / 17卷 / 1-3期
关键词：
CHARGED PARTICLES;
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学科分类号：
摘要：
We present a self-consistent calculation of the electronic structure of a single-site solition present in a infinite chain of trans-polyacetylene. It is shown that the inclusion of on-site (Hubbard) electron-electron repulsion terms induces a spin redistribution of the system giving origin to sites of negative spin density. The importance of including off-diagonal repulsion terms is discussed.
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页码：23 / 26
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