Temperature dependence of structural and electronic properties of the spin-liquid candidate kappa-(BEDT-TTF)(2)Cu-2(CN)(3) | |
Article | |
关键词: AMBIENT-PRESSURE; ORGANIC SUPERCONDUCTORS; BEDT-TTF; STATE; CRYSTAL; PHASES; | |
DOI : 10.1103/PhysRevB.85.035125 | |
来源: SCIE |
【 摘 要 】
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)(2)Cu-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.
【 授权许可】
Free