Global Geometry Optimization and magnetic properties of Pt and FePt Clusters

The ground state geometry and the electronic and magnetic structure of small FePtn, n = 3,4,5 and 6, clusters are reported. The optimization of the geometry is carried out by means of graph theory, and the electronic energy is calculated selfconsitently within the ab initio density functional theory...

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Bibliographic Details
Main Authors: Ponce-Tadeo, A.P., Morán-López, JL, Ricardo-Chávez, J.L.
Format: Conference Proceeding
Language:English
Subjects:
bimetallic nanostructures
Geometry optimization
Magnetic clusters
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Summary:The ground state geometry and the electronic and magnetic structure of small FePtn, n = 3,4,5 and 6, clusters are reported. The optimization of the geometry is carried out by means of graph theory, and the electronic energy is calculated selfconsitently within the ab initio density functional theory that includes spin-orbit coupling. In particular we present in detail the geometry optimization procedure and present, as particular examples, the evolution of those properties as a function of the cluster size.
ISSN:2214-7853
2214-7853
DOI:10.1016/j.matpr.2019.05.050