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).
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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 |
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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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