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Title: First-principles analysis of the charge transfer in the NMP-TCNQ molecular metal and (NMP)x(Phen)1-xTCNQ solid solutions
Author: Alemany i Cahner, Pere
Canadell, Enric, 1950-
Pouget, Jean-Paul
Keywords: Estructura electrònica
Teoria del funcional de densitat
Conductors orgànics
Electronic structure
Density functionals
Organic conductors
Issue Date: 22-Feb-2016
Publisher: Institute of Physics (IOP)
Abstract: 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.
Note: Versió postprint del document publicat a:
It is part of: EPL, 2016, vol. 113, num. 2, p. 27006-1-27006-6
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ISSN: 0295-5075
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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