Half-metallic magnetism of Co2CrX (X=As, Sb) Heusler compounds: An ab initio study

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dc.authoridGokoglu, Gokhan/0000-0002-2456-6397
dc.authoridKANBUR, ULVI/0000-0002-9290-8045
dc.contributor.authorKanbur, Ulvi
dc.contributor.authorGokoglu, Gokhan
dc.date.accessioned2024-09-29T15:57:42Z
dc.date.available2024-09-29T15:57:42Z
dc.date.issued2011
dc.departmentKarabük Üniversitesien_US
dc.description.abstractIn this study, we present the electronic, magnetic, and structural properties of two novel half-metallic full-Heusler compounds, Co2CrAs and Co2CrSb, in cubic L2(1) geometry. The calculations are based on the density functional theory within plane-wave pseudopotential method and spin-polarized generalized gradient approximation of the exchange-correlation functional. The electronic band structures and density of states of the systems indicate half-metallic behavior with vanishing electronic density of states of minority spins at Fermi level, which yields perfect spin polarization. The calculated magnetic moments of both systems in L2(1) structure are 5.00 mu(B), which are largely localized on the chromium site. The energy gaps in minority spin states are restricted by the 3d-states of cobalt atoms on two different sublattices. The formation enthalpies for both structures are negative indicating stability of these systems against decomposition into stable solid compounds. (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.en_US
dc.identifier.doi10.1016/j.jmmm.2010.12.034
dc.identifier.endpage1160en_US
dc.identifier.issn0304-8853
dc.identifier.issn1873-4766
dc.identifier.issue9en_US
dc.identifier.scopus2-s2.0-79651472915en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage1156en_US
dc.identifier.urihttps://doi.org/10.1016/j.jmmm.2010.12.034
dc.identifier.urihttps://hdl.handle.net/20.500.14619/4967
dc.identifier.volume323en_US
dc.identifier.wosWOS:000286980500008en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofJournal of Magnetism and Magnetic Materialsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAb initio calculationen_US
dc.subjectHalf-metalen_US
dc.subjectElectronic structureen_US
dc.titleHalf-metallic magnetism of Co2CrX (X=As, Sb) Heusler compounds: An ab initio studyen_US
dc.typeArticleen_US

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