Magnetic structure of UO2 and NpO2 by first-principle methods

Pegg, James T.; Shields, Ashley E.; Storr, Mark T.; Wills, Andrew S.; Scanlon, David O.; de Leeuw, Nora H.

doi:10.1039/C8CP03581D

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

Journal Article · 10 December 2018 · Physical Chemistry Chemical Physics. PCCP

DOI: https://doi.org/10.1039/C8CP03581D · OSTI ID:1489606

^[1];

^[2]; Storr, Mark T. ^[3]; Wills, Andrew S. ^[4];

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^[6]

Univ. College London, London (United Kingdom); Atomic Weapons Establishment (AWE) Plc, Reading (United Kingdom)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Atomic Weapons Establishment (AWE) Plc, Reading (United Kingdom)
Univ. College London, London (United Kingdom)
Univ. College London, London (United Kingdom); Diamond Light Source Ltd., Didcot (United Kingdom)
Univ. College London, London (United Kingdom); Cardiff Univ., Cardiff (United Kingdom)

Here, 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.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1489606

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 21, Issue 2; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 22 works

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