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First-principles analysis of the charge transfer in the NMP-TCNQ molecular metal and (NMP)x(Phen)1-xTCNQ solid solutions
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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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ALEMANY I CAHNER, Pere, CANADELL, Enric and POUGET, Jean-Paul. First-principles analysis of the charge transfer in the NMP-TCNQ molecular metal and (NMP)x(Phen)1-xTCNQ solid solutions. EPL. 2016. Vol. 113, num. 2, pags. 27006-1-27006-6. ISSN 0295-5075. [consulted: 19 of August of 2026]. Available at: https://hdl.handle.net/2445/184466