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The role of magnetic order in VOCl
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Univ Bayreuth, Germany.ORCID iD: 0000-0002-7563-1494
Univ Bayreuth, Germany.
Univ Bayreuth, Germany.
2019 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 31, no 32, article id 325502Article in journal (Refereed) Published
Abstract [en]

VOCl and other transition metal oxychlorides are candidate materials for next-generation rechargeable batteries. We have investigated the influence of the underlying magnetic order on the crystallographic and electronic structure by means of density functional theory. Our study shows that antiferromagnetic ordering explains the observed low-temperature monoclinic distortion of the lattice, which leads to a decreased distance between antiferromagnetically coupled V-V nearest neighbors. We also show that the existence of a local magnetic moment removes the previously suggested degeneracy of the occupied levels, in agreement with experiments. To describe the electronic structure, it turns out crucial to take the correct magnetic ordering into account, especially at elevated temperature.

Place, publisher, year, edition, pages
IOP PUBLISHING LTD , 2019. Vol. 31, no 32, article id 325502
Keywords [en]
vanadium oxychloride; soditun ion battery; chloride ion battery; magnetic insulators; strong correlations
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-158038DOI: 10.1088/1361-648X/ab1effISI: 000469014700001PubMedID: 31048571OAI: oai:DiVA.org:liu-158038DiVA, id: diva2:1330181
Note

Funding Agencies|Swedish e-Science Research Centre (SeRC); Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) [386411512]

Available from: 2019-06-25 Created: 2019-06-25 Last updated: 2019-11-04

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