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MainArticle(Magnetic Structure of UO2 and NpO2 by First-Principle Methods).pdf (1.35 MB)
Magnetic Structure of UO2 and NpO2 by First-Principle Methods
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revised on 06.08.2018, 14:32 and posted on 06.08.2018, 14:38by James Pegg, Ashley E. Shields, Mark T. Storr, Andrew S. Wills, David Scanlon, Nora De Leeuw
The magnetic structure of the actinide dioxides (AnO2) remains a subject of intense research and is key to the development of high-accuracy computational models. 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 groundstate, 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 ̅m (No. 166) has been established for NpO2. This has a profound impact on future computational investigations. Band structure calculations have been performed to analyse these results.