Abstract
A recent experimental study [Phys. Rev. Appl. 9, 024023 (2018)] on paramagnetic CeCo3 finds that magnesium alloying induces a ferromagnetic transition with intrinsic properties large enough for permanent magnet applications. Here we explain these surprising results via a first-principles study of the electronic structure and magnetism of magnesium-alloyed CeCo3. We find the origin of this magnesium-induced ferromagnetic transition to be Stoner physics—the substantial increase in the Fermi-level density of states N(EF) with Mg alloying. Our calculations suggest that both Ce and Co atoms are likely to be important for generating large magnetic anisotropy suggesting the viability of Co-3d and Ce-4f interaction for the generation of magnetic anisotropy in magnetic materials. These results offer a route to the discovery of ferromagnetic materials and provide fundamental insight into the magnetic properties of these alloys.
