Cs2CuCl4和Cs2CuBr4微观模型的第一性原理透视
First principles perspective on the microscopic model for Cs2CuCl4 and Cs2CuBr4
摘要：
采用量子化学从头计算密度泛函理论（DFT）和紧束缚方法，研究了阻挫层状反铁磁体Cs2 CuCl 4和Cs2 CuBr 4的微观模型.这两种方法的结合提供了这些材料中的相关相互作用路径，我们估计相应的交换常数。我们发现，Cs_2CuCl_4的自旋为1/2的Cu离子之间的最强的面内交换常数J ′/J的计算值与中子散射实验符合得很好。通过将精确对角化得到的磁化率与实验数据进行比较，验证了基于交换常数的微观模型。分析了Cs_2CuCl_4和Cs_2CuBr_4电子结构的差异。
英文摘要：
We investigate the microscopic model for the frustrated layered antiferromagnets Cs2CuCl4 and Cs2CuBr4 by performing ab initio density functional theory (DFT) calculations and with the help of the tight-binding method. The combination of both methods provide the relevant interaction paths in these materials, and we estimate the corresponding exchange constants. We find for Cs2CuCl4 that the calculated ratio of the strongest in-plane exchange constants J'/J between the spin-1/2 Cu ions agrees well with neutron scattering experiments. The microscopic model based on the derived exchange constants is tested by comparing the magnetic susceptibilities obtained from exact diagonalization with experimental data. The electronic structure differences between Cs2CuCl4 and Cs2CuBr4 are also analyzed.
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