Structural, magnetic and electronic properties of FexCoyIrz (x + y + z = 5, 6) clusters: an ab initio study

Handle URI:
http://hdl.handle.net/10754/577073
Title:
Structural, magnetic and electronic properties of FexCoyIrz (x + y + z = 5, 6) clusters: an ab initio study
Authors:
Devi, Assa Aravindh Sasikala ( 0000-0001-9360-3457 )
Abstract:
Investigations 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.
KAUST Department:
Materials Science and Engineering Program; Semiconductor and Material Spectroscopy (SMS) Laboratory; Physical Sciences and Engineering (PSE) Division
Publisher:
Springer Nature
Journal:
The European Physical Journal D
Issue Date:
May-2014
DOI:
10.1140/epjd/e2014-40471-6
Type:
Article
ISSN:
1434-6060; 1434-6079
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program

Full metadata record

DC FieldValue Language
dc.contributor.authorDevi, Assa Aravindh Sasikalaen
dc.date.accessioned2015-09-10T09:28:30Zen
dc.date.available2015-09-10T09:28:30Zen
dc.date.issued2014-05en
dc.identifier.issn1434-6060en
dc.identifier.issn1434-6079en
dc.identifier.doi10.1140/epjd/e2014-40471-6en
dc.identifier.urihttp://hdl.handle.net/10754/577073en
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.en
dc.publisherSpringer Natureen
dc.titleStructural, magnetic and electronic properties of FexCoyIrz (x + y + z = 5, 6) clusters: an ab initio studyen
dc.typeArticleen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentSemiconductor and Material Spectroscopy (SMS) Laboratoryen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalThe European Physical Journal Den
dc.contributor.institutionInst Math Sci, Madras 600113, Tamil Nadu, Indiaen
kaust.authorDevi, Assa Aravindh Sasikalaen
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