Charge transfer and 2k<inf>F</inf> vs. 4k<inf>F</inf> instabilities in the NMP-TCNQ molecular metal and (NMP)<inf>x</inf>(Phen)<inf>1-x</inf>TCNQ solid solutions

Pere Alemany, Enric Canadell, Jean Paul Pouget

    Research output: Contribution to journalArticleResearchpeer-review

    4 Citations (Scopus)

    Abstract

    © 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.
    Original languageEnglish
    Article number27006
    JournalEPL
    Volume113
    Issue number2
    DOIs
    Publication statusPublished - 1 Jan 2016

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