Temperature dependence of structural and electronic properties of the spin-liquid candidate κ-(BEDT-TTF)2Cu2(CN)3
Temperature dependence of structural and electronic properties of the spin-liquid candidate κ-(BEDT-TTF)2Cu2(CN)3
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DOI：
10.1103/physrevb.85.035125
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发表时间：
2012-01-27
影响因子：
3.7
通讯作者：
Schlueter, John A.
中科院分区：
文献类型：
--
作者：
Jeschke, Harald O.;de Souza, Mariano;Schlueter, John A.
我们研究了二维有机电荷转移盐晶体结构的温度依赖性对电子结构的低能哈密顿表示的影响。为此，我们用单晶X射线衍射法测定了Kappa-(BEDT-TTf)(2)Cu2(CN)(3)在T=5~300K的一系列温度下的晶体结构，并用密度泛函理论和紧束缚方法分析了电子结构随温度的变化。我们发现相应的三角晶格Hubbard哈密顿量参数与温度有相当大的依赖关系。我们的结论是，即使在没有对称性变化的情况下，像挫折度和相互作用强度这样的量的温度依赖性也是显著的，应该被考虑在内。
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.