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http://hdl.handle.net/2445/184466| 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: https://doi.org/10.1209/0295-5075/113/27006 |
| It is part of: | EPL, 2016, vol. 113, num. 2, p. 27006-1-27006-6 |
| URI: | http://hdl.handle.net/2445/184466 |
| Related resource: | https://doi.org/10.1209/0295-5075/113/27006 |
| ISSN: | 0295-5075 |
| Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| 667371.pdf | 203.2 kB | Adobe PDF | View/Open |
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