Magnetic structure of UO2 and NpO2 by first-principle methods.
Phys Chem Chem Phys
; 21(2): 760-771, 2019 Jan 02.
Article
en En
| MEDLINE
| ID: mdl-30547167
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 R3[combining macron]m (No. 166) has been established for NpO2. Band structure calculations have been performed to analyse these results.
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Banco de datos:
MEDLINE
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En
Revista:
Phys Chem Chem Phys
Asunto de la revista:
BIOFISICA
/
QUIMICA
Año:
2019
Tipo del documento:
Article
País de afiliación:
Reino Unido