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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 Alemany i Cahner, Pere Canadell, Enric, 1950- Pouget, Jean-Paul Estructura electrònica Teoria del funcional de densitat Conductors orgànics Electronic structure Density functionals Organic conductors 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. 2022-03-28T17:16:22Z 2022-03-28T17:16:22Z 2016-02-22 2022-03-28T17:16:23Z info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion Versió postprint del document publicat a: https://doi.org/10.1209/0295-5075/113/27006 EPL, 2016, vol. 113, num. 2, p. 27006-1-27006-6 https://doi.org/10.1209/0295-5075/113/27006 (c) Europhysics Letters Association (EPLA), 2016 info:eu-repo/semantics/openAccess Institute of Physics (IOP) Articles publicats en revistes (Ciència dels Materials i Química Física)