Electronic structure and magnetic properties of PbMO3 (M = Fe, Co, Ni) magnetic perovskites: An ab initio study

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dc.contributor.authorErkisi, Aytac
dc.contributor.authorYildirim, Erdem Kamil
dc.contributor.authorGokoglu, Gokhan
dc.date.accessioned2020-06-25T18:07:59Z
dc.date.available2020-06-25T18:07:59Z
dc.date.issued2014
dc.departmentKırıkkale Üniversitesi
dc.descriptionGokoglu, Gokhan/0000-0002-2456-6397; Erkisi, Aytac/0000-0001-7995-7590
dc.description.abstractWe present the electronic, magnetic and structural properties of the magnetic transition metal oxides PbMO3 (M= Fe, Co, Ni) in cubic perovskite structure. The calculations are based on the density functional theory (DFT) within plane-wave pseudopotential method and local spin density approximation (LSDA) of the exchange-correlation functional. Onsite Coulomb interaction is also included in calculations (LSDA + U). The systems are considered in ferromagnetic (FM) and G-type antiferromagnetic (G-AFM) order. FM structures are energetically more favored than G-AFM and than non-magnetic states for all the systems studied. The spin-polarized electronic band structures show that all the structures have metallic property in FM order without Hubbard-U interaction (U-eff = 0). However, the inclusion of on-site Coulomb interaction (U-eff = 7 eV) opens a semiconducting gap for majority spin channel of PbFeO3 and of PbNiO3 resulting in a half-metallic character. PbCoO3 system remains as metallic with LSDA + U scheme. Bonding features of all structures are largely determined by the hybridizations between O-p and d-states of transition metal atoms. The partial magnetic moment of Fe atom in PbFeO3 is enhanced by inclusion of Hubbard-U interaction (2.55 mu B double right arrow 3.78 mu B). Total magnetic moments of half-metallic PbFeO3 and of PbNiO3 compounds are very close to integer values.en_US
dc.description.sponsorshipTUBITAK (The Scientific & Technological Research Council of Turkey) through TR-Grid e-Infrastructure ProjectTurkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK)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 ULAKB. I M Computer Center.en_US
dc.identifier.citationclosedAccessen_US
dc.identifier.doi10.1142/S0217979214502051
dc.identifier.issn0217-9792
dc.identifier.issn1793-6578
dc.identifier.issue29en_US
dc.identifier.scopus2-s2.0-84912571149
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1142/S0217979214502051
dc.identifier.urihttps://hdl.handle.net/20.500.12587/5703
dc.identifier.volume28en_US
dc.identifier.wosWOS:000345581400006
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWorld Scientific Publ Co Pte Ltden_US
dc.relation.ispartofInternational Journal Of Modern Physics B
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectOxidesen_US
dc.subjectab initio calculationsen_US
dc.subjectelectronic structureen_US
dc.titleElectronic structure and magnetic properties of PbMO3 (M = Fe, Co, Ni) magnetic perovskites: An ab initio studyen_US
dc.typeArticle

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