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Structural behavior of uranium dioxide under pressure by LSDA+U calculations
The structural behavior of UO2 under high pressure up to 300GPa has been
studied by first-principles calculations with LSDA+U approximation. The results
show that a pressure-induced structural transition to the cotunnite-type
(orthorhombic Pnma) phase occurs at 38GPa. It agrees well with the
experimentally observed ~42 GPa. An isostructural transition following that is
also predicted to take place from 80 to 130GPa, which has not yet been observed
in experiments. Further high compression beyond 226GPa will result in a
metallic and paramagnetic transition. It corresponds to a volume of 90A^3 per
cell, in good agreement with a previous theoretical analysis in the reduction
of volume required to delocalize 5f states.Comment: 10 pages, 8 figure
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