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引用次数: 0
摘要
Cu2OCl2 化合物已被证明是一种具有线性磁电耦合的高温自旋驱动多铁性体系。在本文中,我们将对其磁性结构进行全面研究。我们利用非原位多参考构型相互作用推导出了低能磁性哈密顿,并利用蒙特卡洛模拟推导出了自旋结构。在文献中根据不同的实验结果提出的三种磁结构中,我们的计算结果支持q=(qa,0,0)传播矢量的不对称摆线形磁结构。通过对称分析,我们发现所有实验结果(极化、磁序、磁电耦合)都可以在 $Fd'd'2$ 磁空间群(沿 c 的 2 倍轴)中得到解释。
Magnetic structure of a multiferroic compound: Cu2OCl2
The Cu2OCl2 compound has been shown to be a high-temperature spin-driven multiferroic system, with a linear magneto-electric coupling. In this paper we propose a complete study of its magnetic structure. We derive the low energy magnetic Hamiltonian using ab-initio multi-reference configuration interactions and the spin structure using Monte-Carlo simulations. Among the three magnetic structures proposed in the literature from different experimental results, our calculations support the incommensurate cycloid magnetic structure with a q=(qa,0,0) propagation vector. Using symmetry analysis, we showed that all experimental results (polarization, magnetic order, magneto-electric coupling) can be accounted for in the $Fd'd'2$ magnetic space group (2-fold axis along c).