Issue 2, 2019

Magnetic structure of UO2 and NpO2 by first-principle methods

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
06 Jun 2018
Accepted
08 Dec 2018
First published
10 Dec 2018
This article is Open Access
Creative Commons BY license

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

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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