TTF-TCNQ的Peierls相变研究

The study on the Peierls phase transition of TTF-TCNQ

根据建立在电子_声子相互作用基础上的Peierls相变理论,利用形变势模型和半经验晶体轨道方法计算的能带结构数据,对一维有机导体TTF_TCNQ的Peierls相变温度进行了计算,结果表明,TTF链的相变温度低于TCNQ链的相变温度,从而说明前者的电子_声子耦合相互作用比后者要弱,TTF_TCNQ在54K的金属_绝缘体相变主要发生在TCNQ链上.

According to Peierls phase transition theory on the basis of the electron-phonon interaction, the Peierls phase transition temperature of a one-dimensional organic conductor TTF-TCNQ is computed by using the deformation potential model with the data calculated by using a semi-empirical crystal orbital method. The result indicates that the Peierls phase transition temperature of TTF chains is lower than that of TCNQ chains, which demonstrate that the electron-phonon coupling interaction in TTF chains is weaker than that in TCNQ chains, and the metal-insulator phase transition in TW-TCNQ at 54K mainly takes place in TCNQ chains.