Structural behavior of uranium dioxide under pressure by LSDA+U calculations

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dc.creatorGeng, H. Y.
dc.creatorChen, Y.
dc.creatorKaneta, Y.
dc.creatorKinoshita, M.
dc.date2007-03-26
dc.date.accessioned2026-07-07T07:54:45Z
dc.date.available2026-07-07T07:54:45Z
dc.descriptionThe 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.
dc.description10 pages, 8 figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0703656
dc.identifierhttp://arxiv.org/abs/cond-mat/0703656
dc.identifierPHYSICAL REVIEW B 75, 054111 (2007)
dc.identifierdoi:10.1103/PhysRevB.75.054111
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/126732
dc.subjectMaterials Science
dc.subjectStrongly Correlated Electrons
dc.subjectComputational Physics
dc.titleStructural behavior of uranium dioxide under pressure by LSDA+U calculations
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