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dc.contributor.authorWen, Xiao-Dong
Martin, Richard L.
Roy, Lindsay E.
Scuseria, Gustavo E.
Rudin, Sven P.
Batista, Enrique R.
McCleskey, Thomas M.
Scott, Brian L.
Bauer, Eve
Joyce, John J.
Durakiewicz, Tomasz
dc.date.accessioned 2017-05-03T21:11:46Z
dc.date.available 2017-05-03T21:11:46Z
dc.date.issued 2012
dc.identifier.citation Wen, 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." The Journal of Chemical Physics, 137, no. 15 (2012) American Institute of Physics: https://doi.org/10.1063/1.4757615.
dc.identifier.urihttps://hdl.handle.net/1911/94160
dc.description.abstract We 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.
dc.language.iso eng
dc.publisher American Institute of Physics
dc.rights Article 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.title Effect of spin-orbit coupling on the actinide dioxides AnO2 (An=Th, Pa, U, Np, Pu, and Am): A screened hybrid density functional study
dc.type Journal article
dc.citation.journalTitle The Journal of Chemical Physics
dc.citation.volumeNumber 137
dc.citation.issueNumber 15
dc.type.dcmi Text
dc.identifier.doihttps://doi.org/10.1063/1.4757615
dc.identifier.pmid 23083184
dc.type.publication publisher version
dc.citation.articleNumber 154707


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