Intrinsic magnetic properties of {R(Fe_(1-x)Co_(x))₁₁TiZ} (R = Y and Ce; Z = H, C, and N)

To guide improved properties coincident with reduction of critical materials in permanent magnets, we investigate via density functional theory (DFT) the intrinsic magnetic properties of a promising system, $R$(Fe$_{1-x}$Co$_{x}$)$_{11}$Ti$Z$ with $R$=Y, Ce and interstitial doping ($Z$=H, C, N). The magnetization $M$, Curie temperature $T_\text{C}$, and magnetocrystalline anisotropy energy $K$ calculated in local density approximation to DFT agree well with measurements. Site-resolved contributions to $K$ reveal that all three Fe sublattices promote uniaxial anisotropy in YFe$_{11}$Ti, while competing anisotropy contributions exist in YCo$_{11}$Ti. As observed in experiments on $R$(Fe$_{1-x}$Co$_{x}$)$_{11}$Ti, we find a complex nonmonotonic dependence of $K$ on Co content, and show that anisotropy variations are a collective effect of MAE contributions from all sites and cannot be solely explained by preferential site occupancy. With interstitial doping, calculated $T_\text{C}$ enhancements are in the sequence of N$>$C$>$H, with volume and chemical effects contributing to the enhancement. The uniaxial anisotropy of $R$(Fe$_{1-x}$Co$_{x}$)$_{11}$Ti$Z$ generally decreases with C and N; although, for $R$=Ce, C doping is found to greatly enhance it for a small range of 0.7$<$$x$$<$0.9.