Evidence for the weak coupling scenario of the Peierls transition in the blue bronze
Guster, Bogdan (Institut Català de Nanociència i Nanotecnologia)
Pruneda, Miguel (Institut Català de Nanociència i Nanotecnologia)
Ordejon, Pablo (Institut Català de Nanociència i Nanotecnologia)
Canadell Casanova, Enric 1950- (Institut de Ciència de Materials de Barcelona)
Pouget, Jean-Paul (Université Paris-Sud. Laboratoire de Physique des Solides)

Data:	2019
Resum:	On the basis of first-principles DFT calculations the wave-vector and temperature dependencies of the Lindhard response function of the blue bronze K₀. ₃MoO₃ have been calculated. The kFI+kFII interband component of the response, which is responsible for the Peierls instability, has been quantitatively analyzed. It is found that (i) the electron-hole coherence length of this response determines the length scale of the experimental intrachain CDW correlations, and (ii) the intrachain q⥠dependence of such a response also determines the shape of the Kohn anomaly experimentally measured. These findings provide compelling evidence that the Peierls transition of the blue bronze KK₀. ₃MoO₃ follows the weak electron-phonon coupling scenario in the adiabatic approximation, something that had not yet been proved on the basis of first-principles calculations for a real material. It is proposed that the CDW interchain coupling occurs through a Coulomb coupling between dipolar CDWs. The nature of the phonon mode leading to the dipolar nature of the CDWs is also discussed, and the relevance of these results to rationalize the CDW instabilities in other oxides and bronzes is pointed out. These findings are also contrasted with recent results for other CDW materials like chalcogenides and tellurides.
Ajuts:	European Commission 824143 Ministerio de Ciencia e Innovación PGC2018-096955-B-C44 Ministerio de Ciencia e Innovación PGC2018-096955-B-C43 Ministerio de Economía y Competitividad SEV-2017-0706 Ministerio de Economía y Competitividad SEV-2015-0496 Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1506
Drets:	Tots els drets reservats.
Llengua:	Anglès
Document:	Article ; recerca ; Versió sotmesa a revisió
Matèria:	Adiabatic approximations ; Electron phonon couplings ; First-principles calculation ; First-principles DFT calculations ; Interchain coupling ; Peierls instability ; Response functions ; Temperature dependencies
Publicat a:	Physical review materials, Vol. 3, issue 5 (May 2019) , art. 55001, ISSN 2475-9953

DOI: 10.1103/PhysRevMaterials.3.055001

Preprint 15 p, 6.3 MB

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