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Pàgina inicial > Articles > Articles publicats > Fermi surface electron-hole instability of the (TMTSF)2PF6 Bechgaard salt revealed by the first-principles Lindhard response function |
Data: | 2020 |
Resum: | We report the first-principles DFT calculation of the electron-hole Lindhard response function of the (TMTSF)PF Bechgaard salt using the real triclinic low-temperature structure. The Lindhard response is found to change considerably with temperature. Near the 2k spin density wave (SDW) instability it has the shape of a broad triangular plateau as a result of the multiple nesting associated with the warped quasi-one-dimensional Fermi surface. The evolution of the 2k broad maximum as well as the effect of pressure and deuteration is calculated and analyzed. The thermal dependence of the electron-hole coherence length deduced from these calculations compares very well with the experimental thermal evolution of the 2k bond order wave correlation length. The existence of a triangular plateau of maxima in the low-temperature electron-hole Lindhard response of (TMTSF)PF should favor a substantial mixing of q-dependent fluctuations which can have important consequences in understanding the phase diagram of the 2k SDW ground state, the mechanism of superconductivity and the magneto-transport of this paradigmatic quasi-one-dimensional material. The first-principles DFT Lindhard response provides a very accurate and unbiased approach to the low-temperature instabilities of (TMTSF)PF which can take into account in a simple way 3D effects and subtle structural variations, thus providing a very valuable tool in understanding the remarkable physics of molecular conductors. |
Ajuts: | Ministerio de Economía y Competitividad SEV-2017-0706 Ministerio de Economía y Competitividad SEV-2015-0496 Agencia Estatal de Investigación PGC2018-096955-B-C43 Agencia Estatal de Investigación PGC2018-096955-B-C44 Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1506 European Commission 824143 |
Nota: | Altres ajuts: CERCA Programme/Generalitat de Catalunya |
Drets: | Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, i la comunicació pública de l'obra, sempre que no sigui amb finalitats comercials, i sempre que es reconegui l'autoria de l'obra original. No es permet la creació d'obres derivades. |
Llengua: | Anglès |
Document: | Article ; recerca ; Versió acceptada per publicar |
Publicat a: | Journal of Physics Condensed Matter, Vol. 32, Num. 34 (May 2020) , art. 345701, ISSN 1361-648X |
Postprint 14 p, 7.0 MB |