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Magnetic structure of UO2 and NpO2 by first-principle methods
James T Pegg1, Ashley E Shields, Mark T Storr
1Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK. uccajtp@ucl.ac.uk.
Physical Chemistry Chemical Physics : PCCP
|December 15, 2018
Summary
The magnetic structures of uranium dioxide (UO2) and neptunium dioxide (NpO2) were computationally determined. UO2 exhibits antiferromagnetism, while NpO2 displays ferromagnetism, clarifying their magnetic ground states.
Area of Science:
- Solid State Physics
- Materials Science
- Computational Chemistry
Background:
- The magnetic structure of actinide dioxides (AnO2) is complex and challenging to study experimentally due to radioactive decay.
- Understanding the magnetic ground-state is crucial for predicting and utilizing the properties of these materials.
Purpose of the Study:
- To computationally determine the magnetic ground-state of actinide dioxides, specifically UO2 and NpO2.
- To overcome experimental limitations posed by radioactive decay in low-temperature investigations.
Main Methods:
- Utilized high-accuracy computational methods to systematically investigate various magnetic structures.
- Performed band structure calculations to analyze the electronic and magnetic properties.
Main Results:
- Established a transverse 1k antiferromagnetic ground-state with Fmmm crystal symmetry for UO2.
- Established a ferromagnetic (111) ground-state with R3[combining macron]m crystal symmetry for NpO2.
Conclusions:
- The study successfully determined the distinct magnetic ground-states of UO2 and NpO2 using computational approaches.
- These findings provide a fundamental understanding of actinide dioxide magnetism and can guide future research and applications.
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