Intrinsic magnetic properties of {$R$(Fe${}_{1-x}$Co${}_x$)${}_{11}$Ti$Z$} ($R$ = Y and Ce; $Z$ = H, C, and N)

Abstract

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.

References in corpus (2)

• Constituents of magnetic anisotropy and a screening of spin-orbit coupling in solids
• Spin excitations in K${}_2$Fe${}_{4+x}$Se${}_5$: linear response approach

Cited by in corpus (13)

• Electronic structure and magnetic properties in $T_2{\text{AlB}}_2$ ($T$ = Fe, Mn, Cr, Co, and Ni) and their alloys
• Interplay between magnetism and band topology in Kagome magnets $R$Mn${}_6$Sn${}_6$
• Bayesian optimization of chemical composition: a comprehensive framework and its application to $R$Fe${}_{12}$-type magnet compounds
• Intrinsically weak magnetic anisotropy of cerium in potential hard-magnetic intermetallics
• Prediction on Properties of Rare-earth 2-17-X Magnets Ce2Fe17-xCoxCN : A Combined Machine-learning and Ab-initio Study
• Toward a first-principles theory of rare-earth ions in crystals
• Effect of Element Doping and Substitution on the Electronic Structure and Macroscopic Magnetic Properties of SmFe${}_{12}$-based Compounds
• Lattice dynamics effects on finite-temperature stability of $R_{1-x}$Fe${}_x$ ($R$ = Y, Ce, Nd, Sm, and Dy) alloys from first principles
• Ab-initio study of the electronic structure and magnetic properties of Ce${}_2$Fe${}_{17}$
• Effect of transition metal doping on magnetic hardness of CeFe${}_{12}$-based compounds
• Evolutionary search for cobalt-rich compounds in the yttrium-cobalt-boron system
• Magnetic interactions and excitations in SrMnSb${}_2$
• Pareto front analysis and multi-objective Bayesian optimization for (R, Z)(Fe,Co,Ti)12 (R = Y, Nd, Sm; Z = Zr, Dy)