准一维有机高聚物铁磁体中的电子性质及其二聚化研究

Studies on the Electronic Properties and the Dimerization of Quasione-dimensional Organic Polymer Ferromagnets

本文在考虑了准一维体系中强电子－电子关联和电子－声子耦合的基础上，允许完全的格子松驰，建立了一套自洽迭代方程来研究准一维有机高聚物铁磁体的电子性质，并数值研究了侧基未配对电子与主链的π电子间的反铁磁关联对系统二聚化的影响，结果发现由于侧基的加入使系统的自旋简并性消除，基态为稳定的铁磁态，且该反铁磁关联总是减弱系统的二聚化。

Considering the strong electron-electron interaction and the electronphonon coupling in low-dimensional system,allowing for full lattice relaxation,a set of self-consistent equation is established to study the quasi-one-dimensional organic polymer ferromagnet.The electronic properties and the dimrization of the system are studied.It is found that owing to the side free-radicals the spin degeneracy of the system has been lifted and the ground state of the system is a ferromagnetic state.The antiferromagnetic correlation between the unpaired electrons at side free-radicals and the π electrons always weakens the dimerization of the system.