Effect of spin-orbit coupling on the actinide dioxides AnO2 (An=Th, Pa, U, Np, Pu, and Am): A screened hybrid density functional study

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dc.citation.articleNumber154707
dc.citation.issueNumber15en_US
dc.citation.journalTitleThe Journal of Chemical Physicsen_US
dc.citation.volumeNumber137en_US
dc.contributor.authorWen, Xiao-Dongen_US
dc.contributor.authorMartin, Richard L.en_US
dc.contributor.authorRoy, Lindsay E.en_US
dc.contributor.authorScuseria, Gustavo E.en_US
dc.contributor.authorRudin, Sven P.en_US
dc.contributor.authorBatista, Enrique R.en_US
dc.contributor.authorMcCleskey, Thomas M.en_US
dc.contributor.authorScott, Brian L.en_US
dc.contributor.authorBauer, Eveen_US
dc.contributor.authorJoyce, John J.en_US
dc.contributor.authorDurakiewicz, Tomaszen_US
dc.date.accessioned2017-05-03T21:11:46Z
dc.date.available2017-05-03T21:11:46Z
dc.date.issued2012en_US
dc.description.abstractWe present a systematic comparison of the lattice structures, electronic density of states, and band gaps of actinide dioxides, AnO2 (An=Th, Pa, U, Np, Pu, and Am) predicted by the Heyd-Scuseria-Ernzerhof screened hybrid density functional (HSE) with the self-consistent inclusion of spin-orbit coupling (SOC). The computed HSE lattice constants and band gaps of AnO2 are in consistently good agreement with the available experimental data across the series, and differ little from earlier HSE results without SOC. ThO2 is a simple band insulator (f 0), while PaO2, UO2, and NpO2 are predicted to be Mott insulators. The remainders (PuO2 and AmO2) show considerable O2p/An5f mixing and are classified as charge-transfer insulators. We also compare our results for UO2, NpO2, and PuO2 with the PBE+U, self interaction correction (SIC), and dynamic mean-field theory (DMFT) many-body approximations.en_US
dc.identifier.citationWen, Xiao-Dong, Martin, Richard L., Roy, Lindsay E., et al.. "Effect of spin-orbit coupling on the actinide dioxides AnO2 (An=Th, Pa, U, Np, Pu, and Am): A screened hybrid density functional study." <i>The Journal of Chemical Physics,</i> 137, no. 15 (2012) American Institute of Physics: https://doi.org/10.1063/1.4757615.
dc.identifier.doihttps://doi.org/10.1063/1.4757615en_US
dc.identifier.urihttps://hdl.handle.net/1911/94160
dc.language.isoengen_US
dc.publisherAmerican Institute of Physics
dc.rightsArticle is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
dc.titleEffect of spin-orbit coupling on the actinide dioxides AnO2 (An=Th, Pa, U, Np, Pu, and Am): A screened hybrid density functional studyen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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