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Designing rare earth free permanent magnets: insights from small Co clusters

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Abstract

With the ultimate goal of rational design of permanent magnets without rare earth elements, we study the magnetic properties of Co4 clusters doped with six different group 14 and group 15 elements, using first principles electronic structure methods, based on density functional theory. For the first time, low energy isomers and magnetic moments of pure Co4 and Co6 clusters, and the doped clusters are identified through a global search employing an evolutionary algorithm. The magnetic anisotropy energy (MAE) of these clusters is then calculated. No correlation is found between the type of dopant atom and MAE. Through further analyses we establish that MAE is largely determined by the sum of absolute values of the spin moments on the individual atoms, and the HOMO–LUMO gap of the system. The importance of these in designing new permanent magnetic materials is discussed.

Graphical abstract: Designing rare earth free permanent magnets: insights from small Co clusters

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Publication details

The article was received on 16 Aug 2019, accepted on 20 Sep 2019 and first published on 27 Sep 2019


Article type: Paper
DOI: 10.1039/C9CP04553H
Phys. Chem. Chem. Phys., 2019, Advance Article

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    Designing rare earth free permanent magnets: insights from small Co clusters

    A. Sen and P. Sen, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C9CP04553H

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