{"title":"Magnetic structure of a multiferroic compound: Cu2OCl2","authors":"Julien Lévèque, Elisa Rebolini, Andrès Saùl, Marie-Bernadette Lepetit","doi":"10.1039/d4fd00042k","DOIUrl":null,"url":null,"abstract":"The Cu<small><sub>2</sub></small>OCl<small><sub>2</sub></small> 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 <strong>q</strong>=(q<small><sub>a</sub></small>,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 <strong>c</strong>).","PeriodicalId":76,"journal":{"name":"Faraday Discussions","volume":null,"pages":null},"PeriodicalIF":3.3000,"publicationDate":"2024-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Faraday Discussions","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1039/d4fd00042k","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
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 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).