First-principles study of Co- and Cu-doped Ni2MnGa along the tetragonal deformation path

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Zelený, M.
dc.contributor.author Sozinov, A.
dc.contributor.author Straka, L.
dc.contributor.author Björkman, T.
dc.contributor.author Nieminen, Risto M.
dc.date.accessioned 2015-07-27T09:01:22Z
dc.date.available 2015-07-27T09:01:22Z
dc.date.issued 2014
dc.identifier.citation Zelený, M. & Sozinov, A. & Straka, L. & Björkman, T. & Nieminen, Risto M. 2014. First-principles study of Co- and Cu-doped Ni2MnGa along the tetragonal deformation path. Physical Review B. Volume 89, Issue 18. 184103/1-9. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.89.184103. en
dc.identifier.issn 1550-235X (electronic)
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/17256
dc.description.abstract The influence of Co and Cu doping on Ni-Mn-Ga Heusler alloy is investigated using the first-principles exact muffin-tin orbital method in combination with the coherent-potential approximation. Single-element doping and simultaneous doping by both elements are investigated in Ni50−xCoxMn25−yGa25−zCuy+z alloys, with dopant concentrations x,y, and z up to 7.5 at. %. Doping with Co in the Ni sublattice decreases the (c/a)NM ratio of the nonmodulated (NM) martensite, but it simultaneously increases the cubic phase stability with respect to the NM phase. Doping with Cu in the Mn or in Ga sublattices does not change the (c/a)NM ratio significantly and it decreases the cubic phase stability. For simultaneous doping by Co in the Ni sublattice and Cu in the Mn or Ga sublattices, the effects of the individual dopants are independent and about the same as for the single-element doping. Thus, the (c/a)NM ratio can be adjusted by Co doping while the phase stability can be balanced by Cu doping, resulting in stable martensite with a reduced (c/a)NM. The local stability of the cubic phase with respect to the tetragonal deformation can be understood on the basis of a density-of-states analysis. en
dc.format.extent 184103/1-9
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Physical Society (APS) en
dc.relation.ispartofseries Physical Review B en
dc.relation.ispartofseries Volume 89, Issue 18
dc.rights © 2014 American Physical Society (APS). This is the accepted version of the following article: Zelený, M. & Sozinov, A. & Straka, L. & Björkman, T. & Nieminen, Risto M. 2014. First-principles study of Co- and Cu-doped Ni2MnGa along the tetragonal deformation path. Physical Review B. Volume 89, Issue 18. 184103/1-9. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.89.184103, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.184103. en
dc.subject.other Physics en
dc.title First-principles study of Co- and Cu-doped Ni2MnGa along the tetragonal deformation path en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.rights.holder American Physical Society (APS)
dc.contributor.school Perustieteiden korkeakoulu fi
dc.contributor.school School of Science en
dc.contributor.department Teknillisen fysiikan laitos fi
dc.contributor.department Department of Applied Physics en
dc.subject.keyword shape memory effect en
dc.subject.keyword yield stress en
dc.subject.keyword superelasticity en
dc.subject.keyword density functional theory en
dc.subject.keyword ferromagnetic metals and alloys en
dc.identifier.urn URN:NBN:fi:aalto-201507273885
dc.type.dcmitype text en
dc.identifier.doi 10.1103/physrevb.89.184103
dc.type.version Final published version en


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