Charge transfer and 2kF vs 4kF instabilities in the NMP-TCNQ molecular metal and (NMP)x(Phen)1−xTCNQ solid solutions
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چکیده
A first-principles DFT study of the electronic structure of the two-chain molecular conductor NMP-TCNQ is reported. It is shown that the charge transfer occurring in this salt is not 1 but 2/3, finally settling the debate concerning the real charge transfer in this molecular metal. These calculations also lead to a simple rationalization of the three different regimes of 2kF and 4kF CDW instabilities occurring in the solid solutions (NMP)x(Phen)1−xTCNQ.
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تاریخ انتشار 2016