First principles LDA+U and GGA+U study of protactinium and protactinium oxides : dependence on the effective U parameter

dc.contributor.authorObodo, K.O. (Kingsley Onyebuchi)
dc.contributor.authorChetty, Nithaya
dc.contributor.emailnithaya.chetty@up.ac.zaen_US
dc.date.accessioned2013-07-02T13:39:47Z
dc.date.available2014-04-30T00:20:06Z
dc.date.issued2013-04-10
dc.description.abstractThe electronic structure and properties of protactinium and its oxides (PaO and PaO2) have been studied within the framework of the local density approximation (LDA), the Perdew–Burke–Ernzerhof generalized gradient approximation [GGA(PBE)], LDA C U and GGA(PBE) C U implementations of density functional theory. The dependence of selected observables of these materials on the effective U parameter has been investigated in detail. The examined properties include lattice constants, bulk moduli, the effect of charge density distributions, the hybridization of the 5f orbital and the energy of formation for PaO and PaO2. The LDA gives better agreement with experiment for the bulk modulus than the GGA for Pa but the GGA gives better structural properties. We found that PaO is metallic and PaO2 is a Mott–Hubbard insulator. This is consistent with observations for the other actinide oxides. We discover that GGA and LDA incorrectly give metallic behavior for PaO2. The GGA(PBE) + U calculated indirect band gap of 3.48 eV reported for PaO2 is a prediction and should stimulate further studies of this material.en_US
dc.description.librarianhb2013en_US
dc.description.urihttp://iopscience.iop.org/0953-8984en_US
dc.identifier.citationObodo, KO & Chetty, N 2013, 'First principles LDA+U and GGA+U study of protactinium and protactinium oxides : dependence on the effective U parameter', Journal of Physics : Condensed Matter, vol. 25, no.(14)145603, pp. 1-12.en_US
dc.identifier.issn0953-8984 (print)
dc.identifier.issn1361-648X (online)
dc.identifier.other10.1088/0953-8984/25/14/145603
dc.identifier.urihttp://hdl.handle.net/2263/21788
dc.language.isoenen_US
dc.publisherInstitute of Physicsen_US
dc.rights© 2013 IOP Publishing Ltd.en_US
dc.subjectProtactiniumen_US
dc.subjectU parameteren_US
dc.subjectProtactinium oxidesen_US
dc.titleFirst principles LDA+U and GGA+U study of protactinium and protactinium oxides : dependence on the effective U parameteren_US
dc.typePostprint Articleen_US

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