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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. 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: 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: 17 Jan 2019 11:01
URI: http://orca-mwe.cf.ac.uk/id/eprint/118436

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