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Journal Articles Faraday Discussions Year : 2024

Magnetic structure of a multiferroic compound: Cu$_2$OCl$_2$


The Cu$_2$OCl$_2$ 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 interaction 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 $\vec q=(q_a,0,0)$ propagation vector. Using symmetry analysis, we show 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 $\vec c$).
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hal-04527867 , version 1 (31-03-2024)



Julien Lévêque, Elisa Rebolini, Andrés Saúl, Marie-Bernadette Lepetit. Magnetic structure of a multiferroic compound: Cu$_2$OCl$_2$. Faraday Discussions, 2024, ⟨10.1039/D4FD00042K⟩. ⟨hal-04527867⟩
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