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This research aims to identify an alternative solution for theNd$_2$Fe$_{14}$B magnet in light of the scarcity of rare earth (RE) resources.The investigation uses density functional theory (DFT) calculations to assessthe effect of partial substitution of Nd with the transition metal (TM) Zrwithin the ThMn$_{12}$ structure, focusing specifically on the(Zr$_{0.5}$Nd$_{0.5}$)Fe$_{11}$Ti compound. In order to gain a comprehensiveunderstanding, an investigation of intrinsic and magnetic properties, includingsaturation magnetisation ($M_S$), Curie temperature ($T_C$) and magneticanisotropy energy (MAE), is carried out on binary to quinary compoundsRFe$_{11-y}$Ti$_{y}$ (R: Nd, Zr and Zr$_{0.5}$Nd$_{0.5}$, y: $0 \leq y \leq 1$)and (Zr$_{0.5}$Nd$_{0.5}$)Fe$_{10}$CoTi. The substitution of Ti at differentconcentrations for thermodynamic stabilisation is studied in ternary andquaternary compounds RFe$_{12-y}$Ti$_y$ ($0 \leq y \leq 1$). In addition, theinfluence of Co on phase stability and intrinsic magnetic properties is studiedin the quinary compound (Zr$_{0.5}$Nd$_{0.5}$)Fe$_{10}$CoTi. Special attentionis given to the treatment of the 4$f$-electrons of Nd and their interactionwith the 3$d$-electrons. Theoretical results are compared with availableexperimental data, although the limited availability of data, especially forZr-containing compounds, limits the scope of such comparisons. Based on theliterature and the calculations of binary and ternary compounds, thecalculations of quaternary and quinary compounds are encouraged. Promisingmagnetic properties of an Nd-lean quaternary compound suitable for engineeringapplications have been identified.

Bachelorthesis: Calculation of the magnetic properties of quarternary ThMn$_{12}$-type compounds with Zr as a substitution for Nd