Magnetic structure of UO2 and NpO2 by first-principle methods

James T. Pegg; Ashley E. Shields; Mark T. Storr; Andrew S. Wills; David O. Scanlon; Nora H. de Leeuw

doi:10.1039/C8CP03581D

Magnetic structure of UO₂ and NpO₂ by first-principle methods†‡

James T. Pegg,

*^ab Ashley E. Shields,

^c Mark T. Storr,^b Andrew S. Wills,^a David O. Scanlon

^ade and Nora H. de Leeuw

^af

Author affiliations

* Corresponding authors

^a Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK
E-mail: uccajtp@ucl.ac.uk

^b Atomic Weapons Establishment (AWE) Plc, Aldermaston, Reading, UK

^c Oak Ridge National Laboratory, One Bethel Valley Road, Oak Ridge, Tennessee 37831, USA

^d Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, UK

^e Thomas Young Centre, University College London, Gower Street, London WC1E 6BT, UK

^f Cardiff University, School of Chemistry, Main Building, Park Place, Cardiff, UK

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.

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Article information

DOI: https://doi.org/10.1039/C8CP03581D
Article type: Paper
Submitted: 06 Jun 2018
Accepted: 08 Dec 2018
First published: 10 Dec 2018
This article is Open Access

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

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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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