Eur. Phys. J. D (2014) 68: 120
https://doi.org/10.1140/epjd/e2014-40471-6

Regular Article

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

Theoretical Physics, Institute of Mathematical Sciences, IV Cross Road, CIT Campus, Taramani , 600113 Chennai, Tamilnadu, India

^a Present Address: Spectroscopy and Semiconductor Group, Division of Physical Sciences and Engineering, 4700 King Abdullah University of Science and Technology, Thuwal-23955-6900, Kingdom of Saudi Arabia. e-mail: asaaravindh@gmail.com

Received: 4 August 2013
Received in final form: 23 October 2013
Published online: 9 May 2014

Abstract

Investigations on freestanding binary and ternary clusters of Fe_xCo_yIr_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.