Journal
PHYSICAL REVIEW B
Volume 82, Issue 13, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.82.134116
Keywords
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Funding
- DGI-Spain [CSD2007-00041, FIS2009-12721-C04-01, FIS2009-12721-C04-03]
- CESCA
- CESGA
- Academy of Finland
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alpha-(BEDT-TTF)(2)KHg(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 alpha-(BEDT-TTF)(2)KHg(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.
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