【摘要】 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.更多还原

【Abstract】 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 TTF_TCNQ at 54K mainly takes place in TCNQ chains.更多还原