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Magnetic structure of UO 2 and NpO 2 by first-principle methods

DOI: 10.1039/C8CP03581D DOI Help

Authors: James T. Pegg (University College London; Atomic Weapons Establishment (AWE) Plc) , Ashley E. Shields (Oak Ridge National Laboratory) , Mark T. Storr (Atomic Weapons Establishment (AWE) Plc) , Andrew S. Wills (University College London) , David O. Scanlon (University College London; Diamond Light Source) , Nora H. De Leeuw (University College London; Cardiff University)
Co-authored by industrial partner: Yes

Type: Journal Paper
Journal: Physical Chemistry Chemical Physics , VOL 20

State: Published (Approved)
Published: December 2018

Open Access Open Access

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.

Subject Areas: Chemistry, Physics

Technical Areas: