Doping the permanent magnet CeFe11Ti with Co and Ni using ab-initio density functional methods

High performance magnets are valuable in the light of the modern energy crunch in the world primarily because of their applicability in electric motor vehicles. We study two compounds: CeCoFe10Ti and CeNiFe10Ti using hybrid density functional computations. Our aim is to observe effects of adding Co and Ni to the parent compound CeFe11Ti, which is a well-known permanent magnet. Using a solid solution algorithm in the ab-initio CRYSTAL code, we determine 16 symmetrically distinct ways in which Ni or Co can be added. These 32 configurations (16 for each Co and Ni) are then further analyzed for their total energies, spin configurations, partial density of states (PDOS) and magnetic anisotropic energies (MAE). Our work shows that addition of Co slightly enhances magnetic properties. The addition of Ni weakens the hybridization between Ce-f and Fe-d orbitals and leads to a decrease in saturation magnetic values and MAE.