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dc.contributor.authorBajaj, Saurabh
dc.contributor.authorSevik, Cem
dc.contributor.authorÇağın, Tahir
dc.contributor.authorGaray, Andres
dc.contributor.authorTurchi, P. E. A.
dc.contributor.authorArroyave, Raymundo
dc.date.accessioned2019-10-19T21:03:52Z
dc.date.available2019-10-19T21:03:52Z
dc.date.issued2012
dc.identifier.issn0927-0256
dc.identifier.urihttps://dx.doi.org/10.1016/j.commatsci.2012.02.023
dc.identifier.urihttps://hdl.handle.net/11421/15689
dc.descriptionWOS: 000302934600007en_US
dc.description.abstractScalar-relativistic density functional theory calculations are performed on three phases of Np within the framework of LSDA+U approach. Material properties examined include lattice parameters, atomic volumes, bulk modulus, magnetic moments, and cohesive energies. Dependence of these properties as a function of the Hubbard-type Coulomb U parameter is investigated, and it is observed that beyond the optimized value at which resulting properties compare well with experimental data, calculations suggest anomalously large changes in volumes supplemented by magnetic transitions. Several reasons that may have caused these instabilities in our calculations are discussed, and which should be considered by those resorting to DFT+U techniques for predicting phase stability in actinides and their alloysen_US
dc.description.sponsorshipUS DOE [DE-AC52-07NA27344]en_US
dc.description.sponsorshipThis work has been performed under the auspices of the US DOE by the Lawrence Livermore National Laboratory under contract No. DE-AC52-07NA27344. The authors acknowledge the Texas A&M Supercomputing Facility (http://sc.tamu.edu/), the Chemical Engineering Cluster at Texas A&M University, as well as the Texas Advanced Computing Center (TACC) at The University of Texas at Austin for providing computing resources useful in conducting the research reported in this work.en_US
dc.language.isoengen_US
dc.publisherElsevier Science BVen_US
dc.relation.isversionof10.1016/j.commatsci.2012.02.023en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectDensity Functional Theoryen_US
dc.subjectLsda Plus Uen_US
dc.subjectHubbard-Type Coulomb U Parameteren_US
dc.subjectPhase Stabilityen_US
dc.titleOn the limitations of the DFT plus U approach to energetics of actinidesen_US
dc.typearticleen_US
dc.relation.journalComputational Materials Scienceen_US
dc.contributor.departmentAnadolu Üniversitesi, Fen Bilimleri Enstitüsü, İleri Teknolojiler Anabilim Dalıen_US
dc.identifier.volume59en_US
dc.identifier.startpage48en_US
dc.identifier.endpage56en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US]
dc.contributor.institutionauthorSevik, Cem


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