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dc.contributor.authorOrdejón, Pablo-
dc.contributor.authorCanadell, Enric-
dc.date.accessioned2012-01-20T13:28:30Z-
dc.date.available2012-01-20T13:28:30Z-
dc.date.issued2010-
dc.identifier.citationPhysical Review B 82(13): 134116 (2010)es_ES
dc.identifier.issn1098-012-
dc.identifier.urihttp://hdl.handle.net/10261/44539-
dc.description14 páginas, 8 figuras.-- PACS number(s): 71.18.+y, 71.45.Lr, 64.60.-i, 71.20.Rv.-- et al.es_ES
dc.description.abstractα-(BEDT-TTF)2KHg(SCN)4 develops a density wave ground state below 8 K whose origin is still debated. Here we report a combined x-ray diffuse scattering and first-principles density functional theory study supporting the charge density wave (CDW) scenario. In particular, we observe a triply incommensurate anharmonic lattice modulation with intralayer wave vector components which coincide within experimental errors to the maximum of the calculated Lindhard response function. A detailed study of the structural aspects of the modulation shows that the CDW instability in α-(BEDT-TTF)2KHg(SCN)4 is considerably more involved than those following a standard Peierls mechanism. We thus propose a microscopic mechanism where the CDW instability of the BEDT-TTF layer is triggered by the anion sublattice. Our mechanism also emphasizes the key role of the coupling of the BEDT-TTF and anion layers via the hydrogen bond network to set the global modulation.es_ES
dc.description.sponsorshipThis work was supported by DGI-Spain (Grants No. CSD2007-00041, No. FIS2009-12721-C04-01, and No. FIS2009-12721-C04-03) and by grants for computer time from CESCA and CESGA. Y.J.L. and R.M.N. acknowledge the support of the Academy of Finland through a Center of Excellence Grant.es_ES
dc.language.isoenges_ES
dc.publisherAmerican Physical Societyes_ES
dc.rightsopenAccesses_ES
dc.titleDensity-wave instability in α-(BEDT-TTF)2KHg(SCN)4 studied by x-ray diffuse scattering and by first-principles calculationses_ES
dc.typeArtículoes_ES
dc.identifier.doi10.1103/PhysRevB.82.134116-
dc.description.peerreviewedPeer reviewedes_ES
dc.relation.publisherversionhttp://dx.doi.org/10.1103/PhysRevB.82.134116es_ES
dc.identifier.e-issn1550-235X-
dc.contributor.funderMinisterio de Ciencia e Innovación (España)-
dc.contributor.funderAcademy of Finland-
dc.contributor.funderCentro de Supercomputación de Cataluña-
dc.contributor.funderCentro de Supercomputación de Galicia-
dc.identifier.funderhttp://dx.doi.org/10.13039/501100004837es_ES
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