Please use this identifier to cite or link to this item:
http://acervodigital.unesp.br/handle/11449/73172
- Title:
- Temperature dependence of structural and electronic properties of the spin-liquid candidate κ-(BEDT-TTF) 2Cu 2(CN) 3
- Goethe-Universität Frankfurt Am Main
- Argonne National Laboratory
- Universidade Estadual Paulista (UNESP)
- 1098-0121
- 1550-235X
- 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. © 2012 American Physical Society.
- 27-Jan-2012
- Physical Review B - Condensed Matter and Materials Physics, v. 85, n. 3, 2012.
- http://dx.doi.org/10.1103/PhysRevB.85.035125
- Acesso restrito
- outro
- http://repositorio.unesp.br/handle/11449/73172
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.