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 inte...

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Bibliographic Details
Published in:Faraday discussions 2024-11, Vol.254, p.612-627
Main Authors: Lévêque, Julien, Rebolini, Elisa, Saúl, Andrés, Marie-Bernadette Lepetit
Format: Article
Language:English
Subjects:
Condensed Matter
Configuration interaction
Cycloids
Hamiltonian functions
High temperature
Magnetic structure
Monte Carlo simulation
Multiferroic materials
Physics
Spin structure
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Summary: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&cmb.a.rharp; = (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 Fd′d′2 magnetic space group (2-fold axis along c&cmb.a.rharp;).
ISSN:1359-6640
1364-5498
1364-5498
DOI:10.1039/d4fd00042k