Magnetic structure of UO2 and NpO2 by first-principle methods†‡
Ashley E. Shields,Mark T. Storr,Andrew S. Wills
Physical Chemistry Chemical Physics Pub Date : 12/10/2018 00:00:00 , DOI:10.1039/C8CP03581D
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.

Graphical abstract: Magnetic structure of UO2 and NpO2 by first-principle methods