Volume 113, Number 2, January 2016
|Number of page(s)||6|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||22 February 2016|
Charge transfer and 2kF vs. 4kF instabilities in the NMP-TCNQ molecular metal and (NMP)x(Phen)1−xTCNQ solid solutions
1 Departament de Química Física and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona - Martí i Franquès 1, E-08028 Barcelona, Spain
2 Institut de Ciència de Materials de Barcelona (CSIC), Campus UAB - E-08193 Bellaterra, Spain
3 Laboratoire de Physique des Solides, Université Paris-Sud - CNRS-UMR 8502, F-91405 Orsay, France
Received: 13 December 2015
Accepted: 2 February 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 2kF and 4kF CDW instabilities occurring in the solid solutions (NMP)x(Phen)1−xTCNQ.
PACS: 71.30.+h – Metal-insulator transitions and other electronic transitions / 64.70.kt – Molecular crystals / 71.20.Rv – Polymers and organic compounds
© EPLA, 2016
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