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dc.contributor.authorDevi, Assa Aravindh Sasikala
dc.date.accessioned2015-09-10T09:28:30Z
dc.date.available2015-09-10T09:28:30Z
dc.date.issued2014-05-09
dc.identifier.issn1434-6060
dc.identifier.issn1434-6079
dc.identifier.doi10.1140/epjd/e2014-40471-6
dc.identifier.urihttp://hdl.handle.net/10754/577073
dc.description.abstractInvestigations on freestanding binary and ternary clusters of Fe (x) Co (y) Ir (z) (x + y + z = 5, 6) are carried out using ab initio density functional theory techniques. The geometry, chemical order, binding energy, magnetic moment and electronic structure of the clusters are analyzed for the entire range of composition. Composition dependent structural transition is observed in the five atom clusters, while octahedral geometry prevailed in clusters with six atoms. Both the clusters show increment in binding energy with the increase in number of heterogeneous bonds. Analysis based on the chemical order parameter indicates that clusters favor mixing rather than segregation. The clusters exhibit ferromagnetic ordering and the inter-dependence of optimal cluster geometry to the magnetic moments and electronic structure is observed.
dc.publisherSpringer Nature
dc.titleStructural, magnetic and electronic properties of FexCoyIrz (x + y + z = 5, 6) clusters: an ab initio study
dc.typeArticle
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.contributor.departmentSemiconductor and Material Spectroscopy (SMS) Laboratory
dc.identifier.journalThe European Physical Journal D
dc.contributor.institutionInst Math Sci, Madras 600113, Tamil Nadu, India
kaust.personDevi, Assa Aravindh Sasikala
dc.date.published-online2014-05-09
dc.date.published-print2014-05


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