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Magnetic structure of UO2 and NpO2 by first-principle methods

Pegg, JT; Shields, AE; Storr, MT; Wills, AS; Scanlon, DO; de Leeuw, NH; (2019) Magnetic structure of UO2 and NpO2 by first-principle methods. Physical Chemistry Chemical Physics 10.1039/c8cp03581d. (In press). Green open access

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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 R3[combining macron]m (No. 166) has been established for NpO2. Band structure calculations have been performed to analyse these results.

Type: Article
Title: Magnetic structure of UO2 and NpO2 by first-principle methods
Open access status: An open access version is available from UCL Discovery
DOI: 10.1039/c8cp03581d
Publisher version: https://doi.org/10.1039/c8cp03581d
Language: English
Additional information: Copyright © The Authors. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material. Attribution 3.0 Unported (CC BY 3.0).
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/10064441
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