Electronic structure and surface properties of cubic perovskite oxide BaMnO3

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dc.authoridGokoglu, Gokhan/0000-0002-2456-6397
dc.authoridYILDIRIM, Hasan/0000-0002-7436-7759
dc.contributor.authorGokoglu, Gokhan
dc.contributor.authorYildirim, Hasan
dc.date.accessioned2024-09-29T15:55:10Z
dc.date.available2024-09-29T15:55:10Z
dc.date.issued2011
dc.departmentKarabük Üniversitesien_US
dc.description.abstractWe present the electronic, magnetic, and structural properties of the cubic perovskite oxide BaMnO3 in both bulk and surface geometry. BaMnO3 is reported as keeping the cubic phase even at low temperatures. The calculations are based on the density functional theory (DFT) within plane-wave pseudopotential method and spin-polarized Generalized Gradient Approximation (GGA) of the exchange-correlation functional. The systems studied are treated in ferromagnetic order. The structures of electronic bands and density of states of the systems show half-metallic behavior in both bulk and BaO- and MnO2-terminated (001) surfaces of E2(1) structure. The calculated magnetic moment of bulk structure is 3.00 mu(B), which is largely conserved at surface geometries. Average surface and relaxation energies are also calculated. The rumpling of atoms in relaxed surfaces is determined. It is seen that the relaxation of oxygen relative to metal ion is always in outward direction for both terminations indicating a positive rumpling. (C) 2010 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. Authors thank O. Gulseren for useful discussions.en_US
dc.identifier.doi10.1016/j.commatsci.2010.11.027
dc.identifier.endpage1216en_US
dc.identifier.issn0927-0256
dc.identifier.issn1879-0801
dc.identifier.issue3en_US
dc.identifier.scopus2-s2.0-78650717037en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage1212en_US
dc.identifier.urihttps://doi.org/10.1016/j.commatsci.2010.11.027
dc.identifier.urihttps://hdl.handle.net/20.500.14619/4503
dc.identifier.volume50en_US
dc.identifier.wosWOS:000287167500053en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofComputational Materials Scienceen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAb initio calculationsen_US
dc.subjectPerovskiteen_US
dc.subjectElectronic structureen_US
dc.subjectHalf-metalsen_US
dc.subjectSurface energyen_US
dc.titleElectronic structure and surface properties of cubic perovskite oxide BaMnO3en_US
dc.typeArticleen_US

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