Issue 40, 2019

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

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

Supplementary files

Article information

Article type
Paper
Submitted
16 Aug 2019
Accepted
20 Sep 2019
First published
27 Sep 2019

Phys. Chem. Chem. Phys., 2019,21, 22577-22583

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

A. Sen and P. Sen, Phys. Chem. Chem. Phys., 2019, 21, 22577 DOI: 10.1039/C9CP04553H

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