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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 and posted on 06.08.2018by 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.