Electronic structure of antiferromagnetic PbCrO3 (001) surfaces

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dc.authoridGokoglu, Gokhan/0000-0002-2456-6397
dc.contributor.authorYildirim, Hasan
dc.contributor.authorAgduk, Savas
dc.contributor.authorGokoglu, Gokhan
dc.date.accessioned2024-09-29T15:57:24Z
dc.date.available2024-09-29T15:57:24Z
dc.date.issued2011
dc.departmentKarabük Üniversitesien_US
dc.description.abstractSurfaces of cubic perovksite PbCrO3 in (0 0 1) plane are investigated through density functional theory. The plane wave pseudopotential method is applied with generalized gradient approximation scheme. Hubbard U correction (GGA + U) is included in all calculations in order to simulate on-site Coulomb interactions between Cr-d states. Two types of terminations, namely, PbO-and CrO2-terminations are considered in construction of the surfaces. Surfaces of both terminations show convergence at 9-layer slab geometry. The density of states calculations on the converged slab geometry yield a metallic behavior for both PbO-and CrO2-terminations. Both metal atoms, Pb and Cr, in the uppermost layer of the respective terminations, have inward atomic relaxations much larger in magnitude than the oxygen atoms of the respective layer. However, Cr atoms which are labeled as up and down according to their spin orientation show different relaxations. The interlayer distance between the uppermost layer and the first one next to it decreases in both PbO- and CrO2-terminated surface geometries. The calculations of the relative movement of the oxygen atom with respect to the Pb or Cr atom in each terminations give a positive rumpling in the uppermost layer. (C) 2011 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipTUBITAK (The Scientific & Technological Research Council of Turkey)en_US
dc.description.sponsorshipThis research was supported in part by TUBITAK (The Scientific & Technological Research Council of Turkey) through TR-Grid e-Infrastructure Project, part of the calculations have been carried out at ULAKBIM Computer Center.en_US
dc.identifier.doi10.1016/j.jallcom.2011.06.096
dc.identifier.endpage9288en_US
dc.identifier.issn0925-8388
dc.identifier.issn1873-4669
dc.identifier.issue38en_US
dc.identifier.scopus2-s2.0-80051901917en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage9284en_US
dc.identifier.urihttps://doi.org/10.1016/j.jallcom.2011.06.096
dc.identifier.urihttps://hdl.handle.net/20.500.14619/4797
dc.identifier.volume509en_US
dc.identifier.wosWOS:000294004700005en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevier Science Saen_US
dc.relation.ispartofJournal of Alloys and Compoundsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectOxide materialsen_US
dc.subjectAtomic scale structureen_US
dc.subjectElectronic propertiesen_US
dc.subjectComputer simulationsen_US
dc.titleElectronic structure of antiferromagnetic PbCrO3 (001) surfacesen_US
dc.typeArticleen_US

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