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- W2003336005 abstract "The structural behavior of $mathrm{U}{mathrm{O}}_{2}$ under high pressure up to $300phantom{rule{0.3em}{0ex}}mathrm{GPa}$ has been studied by first-principles calculations with $mathrm{LSDA}+mathrm{U}$ approximation. The results show that a pressure-induced structural transition to the cotunnite-type (orthorhombic $Pnma$) phase occurs at $38phantom{rule{0.3em}{0ex}}mathrm{GPa}$. It agrees well with the experimentally observed $ensuremath{sim}42phantom{rule{0.3em}{0ex}}mathrm{GPa}$. An isostructural transition following that is also predicted to take place from $80phantom{rule{0.3em}{0ex}}text{to}phantom{rule{0.3em}{0ex}}130phantom{rule{0.3em}{0ex}}mathrm{GPa}$, which has not yet been observed in experiments. Further high compression beyond $226phantom{rule{0.3em}{0ex}}mathrm{GPa}$ will result in a metallic and paramagnetic transition. It corresponds to a volume of $90phantom{rule{0.3em}{0ex}}{mathrm{AA{}}}^{3}$ per cell, in good agreement with a previous theoretical analysis in the reduction of volume required to delocalize $5f$ states." @default.
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- W2003336005 date "2007-02-22" @default.
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- W2003336005 title "Structural behavior of uranium dioxide under pressure by<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:mi>LSDA</mml:mi><mml:mo>+</mml:mo><mml:mi mathvariant=normal>U</mml:mi></mml:mrow></mml:math>calculations" @default.
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