Abstract
The Ce2Fe17 intermetallic compound has been studied intensely for several decades; its low-temperature state is reported experimentally either as ferromagnetic or antiferromagnetic by different authors, with a measured ordering temperature ranging within a hundred Kelvin. The existing theoretical investigations overestimate the experimental total magnetic moment of Ce2Fe17 by 20–40% and predict a ferromagnetic ground state. By means of first-principle electronic structure calculations, we show that the total magnetic moment of Ce2Fe17 can be reproduced within the Local Density Approximation while functionals based on the Generalized Gradient Approximation fail. Atomistic spin dynamics simulations are shown to capture the change in the magnetic state of Ce2Fe17 with temperature, and closely replicate the reported helical structure that appears in some of the experimental investigations.
Highlights
The Ce2Fe17 compound with its high magnetization and low cost can be considered as an attractive material for rare-earth (RE) lean permanent magnets
Fixed spin moment (FSM) calculations were conducted with Vienna Ab Initio Simulation Package (VASP) by performing the volume-relaxation (c/a ratio and shape unchanged) for each value of the fixed total magnetic moment
Experimental investigations, on the other hand, have not come to a consensus - both FM and AFM states are reported for the low-temperature region
Summary
The Ce2Fe17 compound with its high magnetization and low cost can be considered as an attractive material for rare-earth (RE) lean permanent magnets. The drawback of this compound is the low Curie temperature and its basal plane magnetocrystalline aniso tropy. It encourages the attempts to tune the properties of this material with the ambition to enhance its use in practical magnetic applications. A recent theoretical work by Pandey and Parker [6] predicts that Zr and Co doping of Ce2Fe17 improves the magnetic characteristics considerably, making these systems good candidates for permanent-magnetic materials.
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