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Issue 2, 2019

Magnetic structure of UO2 and NpO2 by first-principle methods

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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.

Graphical abstract: Magnetic structure of UO2 and NpO2 by first-principle methods

Supplementary files

Article information

06 Jun 2018
08 Dec 2018
First published
10 Dec 2018

This article is Open Access

Phys. Chem. Chem. Phys., 2019,21, 760-771
Article type

Magnetic structure of UO2 and NpO2 by first-principle methods

J. T. Pegg, A. E. Shields, M. T. Storr, A. S. Wills, D. O. Scanlon and N. H. de Leeuw, Phys. Chem. Chem. Phys., 2019, 21, 760 DOI: 10.1039/C8CP03581D

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