Structural, magnetic and electronic properties of FexCoyIrz (x + y + z = 5, 6) clusters: an ab initio study
Type
ArticleAuthors
Devi, Assa Aravindh Sasikala
KAUST Department
Material Science and Engineering ProgramPhysical Science and Engineering (PSE) Division
Semiconductor and Material Spectroscopy (SMS) Laboratory
Date
2014-05-09Online Publication Date
2014-05-09Print Publication Date
2014-05Permanent link to this record
http://hdl.handle.net/10754/577073
Metadata
Show full item recordAbstract
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.Citation
Sasikala Devi, A. A. (2014). Structural, magnetic and electronic properties of FexCoyIrz (x + y + z = 5, 6) clusters: an ab initio study. The European Physical Journal D, 68(5). doi:10.1140/epjd/e2014-40471-6Publisher
Springer NatureJournal
The European Physical Journal Dae974a485f413a2113503eed53cd6c53
10.1140/epjd/e2014-40471-6