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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.
Based on the Peierls phase transition theory based on the interaction of electrons and phonons, the Peierls transformation temperature of one-dimensional organic conductor TTF_TCNQ was calculated by using the energy band structure data calculated by the deformation potential model and the semi-empirical crystal orbit method. The results The results show that the phase transition temperature of TTF chain is lower than the phase transition temperature of TCNQ chain, indicating that the former electron-phonon coupling interaction is weaker than the latter. The phase transition of TTF_TCNQ at 54K mainly occurs on the TCNQ chain.