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

Research output: Contribution to journalArticle

39 Citations (Scopus)

Abstract

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
Volume85
Issue number3
DOIs
Publication statusPublished - Jan 27 2012
Externally publishedYes

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Electronic properties
Structural properties
temperature dependence
Liquids
organic charge transfer salts
liquids
Hamiltonians
electronics
electronic structure
crystal structure
Electronic structure
frustration
Temperature
Crystal structure
density functional theory
temperature
single crystals
symmetry
Density functional theory
Charge transfer

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Temperature dependence of structural and electronic properties of the spin-liquid candidate κ-(BEDT-TTF) 2Cu 2(CN) 3. / Jeschke, Harald Olaf; De Souza, Mariano; Valentí, Roser; Manna, Rudra Sekhar; Lang, Michael; Schlueter, John A.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 85, No. 3, 035125, 27.01.2012.

Research output: Contribution to journalArticle

Jeschke, Harald Olaf ; De Souza, Mariano ; Valentí, Roser ; Manna, Rudra Sekhar ; Lang, Michael ; Schlueter, John A. / Temperature dependence of structural and electronic properties of the spin-liquid candidate κ-(BEDT-TTF) 2Cu 2(CN) 3. In: Physical Review B - Condensed Matter and Materials Physics. 2012 ; Vol. 85, No. 3.
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