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Structural and magnetic properties of Fe7−n Pt n with n = 0, 1, 2, . . . 7, bimetallic clusters

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Abstract

An exhaustive study of the structural and magnetic properties of Fe7−n Pt n with n = 0, 1, 2, …7, bimetallic clusters is presented. Based on ab initio density functional theory that includes spin-orbit coupling (SOC) and graph theory, the ground state geometry, the local chemical order, and the orbital and spin magnetic moments are calculated. We show how the systems evolves from the 3-d Fe to the quasi-planar Pt clusters. These calculations show that SOC are necessary to describe correctly the composition dependence of the binding energy of these nanoalloys. We observe that the ground state geometries on the Fe rich side resemble the fcc structure adopted by bulk samples. Furthermore, we observe how the spin and orbital magnetic moments depend on the chemical concentration and chemical order. Based on these results, we estimated the magnetic anisotropy energy and found that the largest values correspond to some of the most symmetric structures, Fe5Pt2 and FePt6. To determine the degree of non-collinearity, we define an index that shows that in FePt6 the total magnetic moments, on each atom, are the less collinear.

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Acknowledgments

Computing resources provided by Texas Advanced Computing Center (University of Texas at Austin, USA) and Laboratorio Nacional de Supercómputo (Benemérita Universidad Autónoma de Puebla, Puebla, Mexico) are gratefully acknowledged. J. L. R.-C. acknowledges support from Fondo Ciencia Básica CONACyT (Mexico) through grant number 86342. One of us A.P. P-T acknowledges the Mexican Council of Science (CONACYT) for a doctoral fellowship.

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Authors and Affiliations

  1. División de Materiales Avanzados, Instituto Potosino de Investigación Científica y Tenológica, San Luis Potosí, México

    A. P. Ponce-Tadeo & J. L. Morán-López

  2. Laboratorio Nacional de Supercómputo, Benemérita Universidad Autónoma de Puebla, Puebla, PUE, México

    J. L. Ricardo-Chavez

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  1. A. P. Ponce-Tadeo
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  2. J. L. Morán-López
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  3. J. L. Ricardo-Chavez
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Correspondence to J. L. Morán-López.

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Ponce-Tadeo, A.P., Morán-López, J.L. & Ricardo-Chavez, J.L. Structural and magnetic properties of Fe7−n Pt n with n = 0, 1, 2, . . . 7, bimetallic clusters. J Nanopart Res 18, 330 (2016). https://doi.org/10.1007/s11051-016-3629-1

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