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| Título: | Density-wave instability in α-(BEDT-TTF)2KHg(SCN)4 studied by x-ray diffuse scattering and by first-principles calculations |
Autor: | Ordejón, Pablo CSIC ORCID; Canadell, Enric CSIC ORCID | Fecha de publicación: | 2010 | Editor: | American Physical Society | Citación: | Physical Review B 82(13): 134116 (2010) | Resumen: | α-(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. | Descripción: | 14 páginas, 8 figuras.-- PACS number(s): 71.18.+y, 71.45.Lr, 64.60.-i, 71.20.Rv.-- et al. | Versión del editor: | http://dx.doi.org/10.1103/PhysRevB.82.134116 | URI: | http://hdl.handle.net/10261/44539 | DOI: | 10.1103/PhysRevB.82.134116 | ISSN: | 1098-012 | E-ISSN: | 1550-235X |
| Aparece en las colecciones: | (CIN2) Artículos (ICMAB) Artículos |
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| e134116.pdf | 701,56 kB | Adobe PDF |  Visualizar/Abrir |
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