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

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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.

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

    Assa Aravindh Sasikala Devi

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Sasikala Devi, A. Structural, magnetic and electronic properties of FexCoyIrz (x + y + z = 5, 6) clusters: an ab initio study. Eur. Phys. J. D 68, 120 (2014). https://doi.org/10.1140/epjd/e2014-40471-6

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