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

Here, the magnetic structure of the actinide dioxides (AnO 2) 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 UO 2, whereas a ferromagnetic (111) ground-state with R¯3 with combining macron]m (No. 166) has been established for NpO 2. Band structure calculations have been performed to analyse these results.
Authors:
ORCiD logo [1] ; ORCiD logo [2] ;  [3] ;  [4] ; ORCiD logo [5] ; ORCiD logo [6]
  1. Univ. College London, London (United Kingdom); Atomic Weapons Establishment (AWE) Plc, Reading (United Kingdom)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Atomic Weapons Establishment (AWE) Plc, Reading (United Kingdom)
  4. Univ. College London, London (United Kingdom)
  5. Univ. College London, London (United Kingdom); Diamond Light Source Ltd., Didcot (United Kingdom)
  6. Univ. College London, London (United Kingdom); Cardiff Univ., Cardiff (United Kingdom)
Publication Date:
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 21; Journal Issue: 2; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1489606

Pegg, James T., Shields, Ashley E., Storr, Mark T., Wills, Andrew S., Scanlon, David O., and de Leeuw, Nora H.. Magnetic structure of UO2 and NpO2 by first-principle methods. United States: N. p., Web. doi:10.1039/C8CP03581D.
Pegg, James T., Shields, Ashley E., Storr, Mark T., Wills, Andrew S., Scanlon, David O., & de Leeuw, Nora H.. Magnetic structure of UO2 and NpO2 by first-principle methods. United States. doi:10.1039/C8CP03581D.
Pegg, James T., Shields, Ashley E., Storr, Mark T., Wills, Andrew S., Scanlon, David O., and de Leeuw, Nora H.. 2018. "Magnetic structure of UO2 and NpO2 by first-principle methods". United States. doi:10.1039/C8CP03581D. https://www.osti.gov/servlets/purl/1489606.
@article{osti_1489606,
title = {Magnetic structure of UO2 and NpO2 by first-principle methods},
author = {Pegg, James T. and Shields, Ashley E. and Storr, Mark T. and Wills, Andrew S. and Scanlon, David O. and de Leeuw, Nora H.},
abstractNote = {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.},
doi = {10.1039/C8CP03581D},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 2,
volume = 21,
place = {United States},
year = {2018},
month = {12}
}

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