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

Abstract

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.

Authors:

^[1];

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

^[5];

^[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)

Publication Date:: 2018-12-10

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

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1489606

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Physical Chemistry Chemical Physics. PCCP

Additional Journal Information:: Journal Volume: 21; Journal Issue: 2; Journal ID: ISSN 1463-9076

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    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., 2018. 
Web.  doi:10.1039/C8CP03581D.

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                    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.  https://doi.org/10.1039/C8CP03581D

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                    Pegg, James T., Shields, Ashley E., Storr, Mark T., Wills, Andrew S., Scanlon, David O., and de Leeuw, Nora H.. Mon .  
"Magnetic structure of UO2 and NpO2 by first-principle methods".  United States.  https://doi.org/10.1039/C8CP03581D.  https://www.osti.gov/servlets/purl/1489606.

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@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},

  number       = 2,

  volume       = 21,

  place        = {United States},

  year         = {2018},

  month        = {12}

}

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Fig. 1: Illustration of magnetic configurations in the calcium fluorite (CaF₂) crystal structure.

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Arrott, Anthony; Goldman, J. E.
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Assessment of metageneralized gradient approximation and screened Coulomb hybrid density functionals on bulk actinide oxides
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Prodan, Ionut D.; Scuseria, Gustavo E.; Martin, Richard L.
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Special points for Brillouin-zone integrations
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Monkhorst, Hendrik J.; Pack, James D.
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Stability of oxygen point defects in ${UO}_{2}$ by first-principles $DFT + U$ calculations: Occupation matrix control and Jahn-Teller distortion
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Dorado, Boris; Jomard, Gérald; Freyss, Michel
Physical Review B, Vol. 82, Issue 3
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Crystal-field levels and magnetic susceptibility in ${PuO}_{2}$
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All-electron LCGTO calculations for uranium dioxide
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Boettger, J. C.; Ray, A. K.
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Magnetic susceptibility and the phase transition of NpO2
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Erdös, P.; Solt, G.; ⊙ołnierek, Z.
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Finch, C. B.; Clark, G. W.
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The Journal of Chemical Physics, Vol. 21, Issue 3
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journal, May 1981

Taylor, T. N.; Ellis, W. P.
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text, January 2008

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arXiv
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Electronic Correlation and Transport Properties of Nuclear Fuel Materials
text, January 2010

Yin, Quan; Kutepov, Andrey; Haule, Kristjan
arXiv
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Microscopic theory of the insulating electronic ground states of actinide dioxides AnO2 (An=U, Np, Pu, Am, and Cm)
text, January 2013

Suzuki, Michi-To; Magnani, Nicola; Oppeneer, Peter M.
arXiv
DOI: 10.48550/arxiv.1305.5627

Electronic structure and core-level spectra of light actinide dioxides in the dynamical mean-field theory
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Kolorenc, Jindrich; Shick, Alexander B.; Lichtenstein, Alexander I.
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Works referencing / citing this record:

NpSe ₂ : a Binary Chalcogenide Containing Modulated Selenide Chains and Ambiguous‐Valent Metal
journal, September 2019

Jin, Geng Bang; Malliakas, Christos D.; Hu, Yung‐Jin
Angewandte Chemie, Vol. 131, Issue 45
DOI: 10.1002/ange.201910353

Improved SMTB-Q model applied to oxygen migration and pressure phase transitions in UO ₂
journal, November 2019

Mbongo, D.; Tétot, R.; Ducher, R.
Journal of Physics: Condensed Matter, Vol. 32, Issue 9
DOI: 10.1088/1361-648x/ab559d

NpSe ₂ : a Binary Chalcogenide Containing Modulated Selenide Chains and Ambiguous‐Valent Metal
journal, November 2019

Jin, Geng Bang; Malliakas, Christos D.; Hu, Yung‐Jin
Angewandte Chemie International Edition, Vol. 58, Issue 45
DOI: 10.1002/anie.201910353

Interaction of hydrogen with actinide dioxide (111) surfaces
journal, April 2019

Pegg, James T.; Shields, Ashley E.; Storr, Mark T.
The Journal of Chemical Physics, Vol. 150, Issue 13
DOI: 10.1063/1.5087577

Parametrization of $LSDA + U$ for noncollinear magnetic configurations: Multipolar magnetism in ${UO}_{2}$
journal, August 2019

Dudarev, S. L.; Liu, P.; Andersson, D. A.
Physical Review Materials, Vol. 3, Issue 8
DOI: 10.1103/physrevmaterials.3.083802

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

Abstract

Citation Formats

Figures / Tables:

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Magnetic-Octupole Order in Neptunium Dioxide? journal, September 2000

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

Density functional theory calculations on magnetic properties of actinide compounds
journal, January 2010

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journal, September 2014

449. Magnetochemistry of the heaviest elements. Part II. The oxides of uranium
journal, January 1950

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journal, January 2018

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journal, May 2013

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Distorted surface oxygen structure on UO2(100)
journal, May 1981

Reactions of plutonium dioxide with water and hydrogen–oxygen mixtures: Mechanisms for corrosion of uranium and plutonium
journal, January 2001

Evidence of a lattice distortion in NpO2 below 25 K from neutron magnetic inelastic scattering
journal, July 1991

Direct observation of electric-quadrupolar order in $U O_{2}$
journal, February 2006

Fermi surface of ${UPt}_{3}$ within the local-density approximation
journal, May 1987

Self-radiation effects on the lattice parameter of 238PuO2
journal, January 1974

Helium behavior in oxide nuclear fuels: First principles modeling
journal, October 2010

Hidden magnetic order in plutonium dioxide nuclear fuel
journal, January 2018

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journal, January 1998

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journal, April 1987

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journal, July 1950

Nonmagnetic ground state of PuO $_{2}$
journal, January 2014

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995

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journal, September 2000

The electrical properties of plutonium oxides
journal, January 1964

Some optical properties of intrinsic and doped UO2 thin films
journal, April 2005

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journal, January 1966

NMR studies of actinide dioxides
journal, October 2007

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journal, October 2002

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journal, February 2005

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journal, May 2014

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journal, June 1968

Size effects on the electronic and magnetic properties of PuO 2 (111) surface
journal, January 2016

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journal, October 1996

LDA+U study of Pu and PuO2 on ground state with spin–orbital coupling
journal, August 2012

Assessing the performance of recent density functionals for bulk solids
journal, April 2009

Electronic transitions, crystal field effects and phonons in UO2
journal, August 1980

Optical band gap of NpO ₂ and PuO ₂ from optical absorbance of epitaxial films
journal, January 2013

First‐Order Magnetic Transition in UO ₂
journal, March 1966

Inverse photoemission of uranium oxides
journal, March 2009

$J$ dependence in the $LSDA + U$ treatment of noncollinear magnets
journal, December 2010

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

A Screened Hybrid DFT Study of Actinide Oxides, Nitrides, and Carbides
journal, June 2013

Hybrid Density-Functional Theory and the Insulating Gap of ${U O}_{2}$
journal, December 2002

Origin of Low Thermal Conductivity in Nuclear Fuels
journal, June 2008

Location of krypton atoms in uranium dioxide
journal, October 1999

Bonding in uranium oxides: The role of 5f electrons
journal, October 1974

First-principles Theory of Magnetic Multipoles in Condensed Matter Systems
journal, April 2018

Behavior of actinide dioxides under pressure: $U O_{2}$ and $Th O_{2}$
journal, July 2004

Theoretical analysis of the 3-k magnetic structure and distortion of uranium dioxide
journal, May 1987

Ultrasonic Attenuation and Elastic Constants for Uranium Dioxide
journal, June 1968

Oxidation kinetics of plutonium in air: consequences for environmental dispersal
journal, June 1998

Experiments on adiabatic cooling of paramagnetic salts in magnetic fields
journal, January 1934

Ground-state properties and high-pressure behavior of plutonium dioxide: Density functional theory calculations
journal, October 2010

Magnetic order in NpO2 and UO2 studied by muon spin rotation
journal, June 1998

Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

DFT+U study of the structures and properties of the actinide dioxides
journal, August 2017

Electronic structure and Coulomb correlation energy in UO2 single crystal
journal, February 1980

Magnetism of actinide compounds
journal, September 1999

Neutron diffraction study of U $O_{2}$ : Antiferromagnetic state
journal, August 1976

Resonant x-ray scattering study of magnetic-dipole and electric-quadrupole order in $U_{0.75} {Np}_{0.25} O_{2}$
journal, December 2004

Corrosion of uranium in air and water vapor: consequences for environmental dispersal
journal, August 1998

Microscopic theory of the insulating electronic ground states of the actinide dioxides AnO $_{2}$ (An = U, Np, Pu, Am, and Cm)
journal, November 2013

Core-hole effect on XANES and electronic structure of minor actinide dioxides with fluorite structure
journal, February 2012

Spin-Lattice Interaction in U $O_{2}$ . I. Ground-State and Spin-Wave Excitations
journal, February 1968

Structural, thermodynamic, and electronic properties of plutonium oxides from first principles
journal, August 2008

What Is the Actual Local Crystalline Structure of Uranium Dioxide, UO ₂ ? A New Perspective for the Most Used Nuclear Fuel
journal, December 2016

$f$ - $f$ origin of the insulating state in uranium dioxide: X-ray absorption experiments and first-principles calculations
journal, April 2011

Magnetic excitations and dynamical Jahn-Teller distortions in ${UO}_{2}$
journal, June 1999

Improved tetrahedron method for Brillouin-zone integrations
journal, June 1994

Near-edge x-ray-absorption fine structure in uranium compounds
journal, February 1987

First-order phase transition in ${UO}_{2} :$ $^{235} U$ and $^{17} O$ NMR study
journal, February 2001

Density Functional Theory Studies of the Electronic Structure of Solid State Actinide Oxides
journal, October 2012

The critical concentration for magnetic order in solid solutions of UO ₂ with Th0 ₂ and Zr0 ₂
journal, December 1974

Effect of spin-orbit coupling on the actinide dioxides AnO ₂ (An=Th, Pa, U, Np, Pu, and Am): A screened hybrid density functional study
journal, October 2012

The Heat Capacity of Thorium Dioxide from 10 to 305°K. The Heat Capacity Anomalies in Uranium Dioxide and Neptunium Dioxide
journal, October 1953

Cooperativity among defect sites in $A O_{2 + x}$ and $A_{4} O_{9}$ $(A = U, Np, Pu)$ : Density functional calculations
journal, January 2009

Magnetic Susceptibility of (U1−cThc)O2
journal, February 1968

First-principles study of water adsorption and dissociation on the UO2 (1 1 1), (1 1 0) and (1 0 0) surfaces
journal, November 2014

Spherical neutron spin polarimetry of anisotropic magnetic fluctuations in $U O_{2}$
journal, November 2005

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011

Lattice defects and magnetic ordering in plutonium oxides: A hybrid density-functional-theory study of strongly correlated materials
journal, July 2005

Noncollinear Relativistic DFT + U Calculations of Actinide Dioxide Surfaces
journal, December 2018