© Copyright EPLA, 2016. 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 2k F and 4k F CDW instabilities occurring in the solid solutions (NMP)x(Phen)1-xTCNQ.
|Publication status||Published - 1 Jan 2016|