Structural and magnetic properties of Fe7−n Pt n with n = 0, 1, 2, . . . 7, bimetallic clusters
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- 作者：A. P. Ponce-Tadeo ; J. L. Morán-López…
- 关键词：Magnetic materials ; Bimetallic clusters with one magnetic component ; Ground state phases ; Modeling and simulation ; Binding energy in clusters
- 刊名：Journal of Nanoparticle Research
- 出版年：2016
- 出版时间：November 2016
- 年：2016
- 卷：18
- 期：11
- 全文大小：1,508 KB
- 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry
Nanotechnology
Inorganic Chemistry
Characterization and Evaluation Materials
Physical Chemistry
Applied Optics, Optoelectronics and Optical Devices - 出版者：Springer Netherlands
- ISSN：1572-896X
- 卷排序：18
文摘
An exhaustive study of the structural and magnetic properties of Fe7−nPtn 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.