Noncollinear Relativistic DFT + U Calculations of Actinide Dioxide Surfaces

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

doi:10.1021/acs.jpcc.8b07823

Title: Noncollinear Relativistic DFT + U Calculations of Actinide Dioxide Surfaces

Journal Article · 06 December 2018 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.8b07823 · OSTI ID:1491344

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^[2]; Storr, Mark T. ^[3];

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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); Diamond Light Source Ltd., Oxfordshire (United Kingdom)
Univ. College London, London (United Kingdom); Cardiff Univ., Cardiff (United Kingdom)

A noncollinear relativistic PBEsol + U study of low-index actinide dioxides (AnO₂, An = U, Np, or Pu) surfaces has been conducted. The importance of magnetic vector reorientation relative to the plane of the surface is highlighted; this has often been ignored in collinear nonrelativistic models. The use of noncollinear relativistic methods is key to the design of reliable computational models. The ionic relaxation of each surface is shown to be confined to the first three monolayers, and we have explored the configurations of the terminal oxygen ions on the reconstructed (001) surface. The reconstructed (001) surfaces are ordered as (001)αβ < (001)α < (001)β in terms of energetics. Electrostatic potential isosurface and scanning tunneling microscopy images have also been calculated. In conclusion, by considering the energetics of the low-index AnO₂ surfaces, an octahedral Wulff crystal morphology has been calculated.

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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:: 1491344

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 1 Vol. 123; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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