Electronic structure and magnetic properties of Co-rich ternary compounds: YCo10V2

Ternary compounds of Fe and/or Co with the ThMn12 structure are of interest as possible permanent-magnet materials. We have studied the electronic and magnetic structures of YCo10V2 using self-consistent spin-polarized calculations. The calculations employ the linear-muffin-tin-orbitals method in the local-density approximation. The Co 3d states dominate the density of states near the Fermi energy with an average exchange splitting of about 1 eV. The calculated magnetization per formula unit for one of the V-atom configurations (8.11 μB/FU) is in reasonable agreement with the experimental value (7.19 μB/FU). The Co moments for the three sites are quite different (μf = 0.75 μB, μi = 1.39 μB, μj = 0.91 μB). The V and Y atoms develop moments opposite to those of Co due to interatomic exchange interactions with the Co atoms [μ(V) = 0.50 μB, μ(Y) = 0.29 μB]