Effect of transition metal doping on magnetic hardness of CeFe$_{12}$-based compounds

Abstract

In this work, compositions of CeFe 11 X and CeFe 10 X 2 with all 3d, 4d, and 5d transition metal substitutions are considered. Since many previous studies have focused on the CeFe 11 Ti compound, this particular case became the starting point of our considerations, and we gave it special attention. First, we determined the optimal symmetry of the simplest CeFe 11 Ti structure model. Next, we observed that the calculated magnetocrystalline anisotropy energy (MAE) correlates with the magnetic moment, which in turn strongly depends on the choice of the exchange-correlation potential. MAE, magnetic moments, and magnetic hardness were determined for all compositions considered. Moreover, the calculated dependence of MAE on the spin magnetic moment allowed predicting the upper limits of the MAE. The compositions showing very high magnetic hardness include CeFe 11