Noncollinear Relativistic DFT + U Calculations of Actinide Dioxide Surfaces
Source abstract
Abstract
A noncollinear relativistic PBEsol + U study of low-index actinide dioxides (AnO 2, 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. By considering the energetics of the low-index AnO 2 surfaces, an octahedral Wulff crystal morphology has been calculated.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Nuclear Materials and Properties · High-pressure geophysics and materials · Advanced Condensed Matter Physics
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, U.K.
Atomic Weapons Establishment (AWE) Plc, Aldermaston, Reading RG7 4PR, U.K.
Oak Ridge National Laboratory, One Bethel Valley Road, Oak Ridge, Tennessee 37831, United States
Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, U.K.
Thomas Young Centre, University College London, Gower Street, London WC1E 6BT, U.K.
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF1D 3AT, U.K.
Funding
Research Councils UK · Royal Society · U.S. Department of Homeland Security · Atomic Weapons Establishment
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