Magnetic structure of a multiferroic compound: Cu2OCl2

Abstract

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 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 [q with combining right harpoon above (vector)] = (qa,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 Fdd′2 magnetic space group (2-fold axis along [c with combining right harpoon above (vector)]).

Graphical abstract: Magnetic structure of a multiferroic compound: Cu2OCl2

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Supplementary files

Article information

Article type
Paper
Submitted
28 feb. 2024
Accepted
26 mar. 2024
First published
28 mar. 2024

Faraday Discuss., 2024, Advance Article

Magnetic structure of a multiferroic compound: Cu2OCl2

J. Lévêque, E. Rebolini, A. Saúl and M. Lepetit, Faraday Discuss., 2024, Advance Article , DOI: 10.1039/D4FD00042K

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