顺式聚乙炔中双极化子的新电子定域态

NEW LOCALIZED ELECTRONIC STATES OF Bi-POLARON IN cis-(CH)_x

本文用自洽迭代的方法研究了顺式聚乙炔cis-(CH)_x中双极化子的电子能谱。结果发现,除了禁带中两个在连续模型中存在的深能级电子束缚态外,还存在一些浅能级的电子束缚态。它们形成分立的能级,并分别位于导带的顶部和底部以及价带的顶部和底部。这些电子态的定域程度随着电子晶格耦合参数λ及电子相互作用U的不同而变化。

We have studied the energy spectra and the electronic states of Bi-polaron in cis-(CH)_x with SSH-Hubbard model by using a selfconsistent approach. Four new localized electronic states are discovered. They form four discrete levels outside the conduction and valence bands: two locates near the bottom and the top of the conduction band, the other two near the valence band. The e-h symmetry is destroyed by the e-e interaction. And these localized electronic states vary with the coupling constant A and the Hubbard e-e interaction parameter U.