English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/44539
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:
DC FieldValueLanguage
dc.contributor.authorOrdejón, Pablo-
dc.contributor.authorCanadell, Enric-
dc.identifier.citationPhysical Review B 82(13): 134116 (2010)es_ES
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.publisherAmerican Physical Societyes_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.description.peerreviewedPeer reviewedes_ES
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-
Appears in Collections:(CIN2) Artículos
(ICMAB) Artículos
Files in This Item:
File Description SizeFormat 
e134116.pdf701,56 kBAdobe PDFThumbnail
Show simple item record

Related articles:

WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.