Charge transfer and 2kF vs. 4kF instabilities in the NMP-TCNQ molecular metal and (NMP)x(Phen)1−xTCNQ solid solutions
Charge transfer and 2kF vs. 4kF instabilities in the NMP-TCNQ molecular metal and (NMP)x(Phen)1−xTCNQ solid solutions
复制标题
NMP-TCNQ 分子金属和 (NMP)x(Phen)1−xTCNQ 固溶体中的电荷转移和 2kF 与 4kF 不稳定性
DOI：
10.1209/0295-5075/113/27006
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发表时间：
2016
期刊：
影响因子：
--
通讯作者：
J. Pouget
中科院分区：
文献类型：
--
作者：
P. Alemany;E. Canadell;J. Pouget
用第一性原理密度泛函方法研究了双链分子导体NMP-TCNQ的电子结构。结果表明，该盐中发生的电荷转移不是1，而是2/3，最终解决了关于该分子金属中的真实的电荷转移的争论。这些计算也导致了在固溶体（NMP）x（Phen）1−xTCNQ中发生的2kF和4kF CDW不稳定性的三种不同区域的简单合理化。
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.