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submitted on 03.10.2018 and posted on 03.10.2018by James Pegg, Ashley E. Shields, Mark T. Storr, David Scanlon, Nora De Leeuw
relativistic PBEsol+U study of the low-index actinide dioxides (AnO2,
An = U, Np, Pu) surfaces has been conducted. The surface properties of the AnO2
have been investigated and the importance of the reorientation of magnetic
vectors relative to the plane of the surface is highlighted. In collinear
nonrelativistic surface models, the orientation of the magnetic moments is
often ignored; however, 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 AnO2 surfaces, an
octahedral Wulff crystal morphology has been calculated.