Magnetic structure of UO2 and NpO2 by first-principle methods

Pegg, James T., Shields, Ashley E., Storr, Mark T., Wills, Andrew S., Scanlon, David O. and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2019. Magnetic structure of UO2 and NpO2 by first-principle methods. Physical Chemistry Chemical Physics 21 (2) , pp. 760-761. 10.1039/C8CP03581D

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Abstract

The magnetic structure of the actinide dioxides (AnO2) remains a field of intense research. A low-temperature experimental investigation of the magnetic ground-state is complicated by thermal energy released from the radioactive decay of the actinide nuclei. To establish the magnetic ground-state, we have employed high-accuracy computational methods to systematically probe different magnetic structures. A transverse 1k antiferromagnetic ground-state with Fmmm (No. 69) crystal symmetry has been established for UO2, whereas a ferromagnetic (111) ground-state with R[3 with combining macron]m (No. 166) has been established for NpO2. Band structure calculations have been performed to analyse these results.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Schools > Chemistry
Publisher:	Royal Society of Chemistry
ISSN:	1463-9076
Date of First Compliant Deposit:	16 January 2019
Date of Acceptance:	8 December 2018
Last Modified:	05 May 2023 20:39
URI:	https://orca.cardiff.ac.uk/id/eprint/118436

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