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】

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