Temperature dependence of structural and electronic properties of the spin-liquid candidate κ-(BEDT-TTF) 2Cu 2(CN) 3

Harald Olaf Jeschke, Mariano De Souza, Roser Valentí, Rudra Sekhar Manna, Michael Lang, John A. Schlueter

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We investigate the effect that the temperature dependence of the crystal structure of a two-dimensional organic charge-transfer salt has on the low-energy Hamiltonian representation of the electronic structure. For that, we determine the crystal structure of κ-(BEDT-TTF) 2Cu 2(CN) 3 for a series of temperatures between T=5 and 300 K by single crystal X-ray diffraction and analyze the evolution of the electronic structure with temperature by using density functional theory and tight binding methods. We find a considerable temperature dependence of the corresponding triangular lattice Hubbard Hamiltonian parameters. We conclude that even in the absence of a change of symmetry, the temperature dependence of quantities like frustration and interaction strength can be significant and should be taken into account.

Original languageEnglish
Article number035125
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number3
Publication statusPublished - Jan 27 2012
Externally publishedYes


ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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