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Density-wave instability in α-(BEDT-TTF)2KHg(SCN)4 studied by x-ray diffuse scattering and by first-principles calculations

AutorOrdejón, Pablo ; Canadell, Enric
Fecha de publicación2010
EditorAmerican Physical Society
CitaciónPhysical Review B 82(13): 134116 (2010)
Resumenα-(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.
Descripción14 páginas, 8 figuras.-- PACS number(s): 71.18.+y, 71.45.Lr, 64.60.-i, 71.20.Rv.-- et al.
Versión del editorhttp://dx.doi.org/10.1103/PhysRevB.82.134116
URIhttp://hdl.handle.net/10261/44539
DOI10.1103/PhysRevB.82.134116
ISSN1098-012
E-ISSN1550-235X
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