Temperature dependence of structural and electronic properties of the spin-liquid candidate {kappa}-(BEDT-TTF){sub 2}Cu{sub 2}(CN){sub 3}.
- Materials Science Division
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 {kappa}-(BEDT-TTF){sub 2}Cu{sub 2}(CN){sub 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.
- Research Organization:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC02-06CH11357
- OSTI ID:
- 1036443
- Report Number(s):
- ANL/MSD/JA-72069; TRN: US201206%%316
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 85, Issue 3; ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- ENGLISH
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