Electronic structure and magnetism of transition-metal-stabilized YFe12-xMx intermetallic compounds

Self-consistent ab initio band-structure calculations using the augmented-spherical-wave method were performed for the hypothetical compounds YFe12 and YFe8M4 (M=Ti, V, Cr, Mn, Mo, and W) with the ThMn12 structure, in which the M atoms occupy the 8(i) crystallographic sites. We found that YFe12 is a weak ferromagnet: For none of the three Fe sites is the majority-spin 3d band completely occupied. Using extrapolated experimental lattice parameters, the calculated total magnetization (24.2μB/formula-unit) and the calculated moment reduction after replacement of the Fe(i) atoms by an M atom are in good agreement with experimental data on YFe12-xMx (1≤x≤3) compounds. The calculated local magnetic moments are compared with the results of neutron-diffraction and Moessbauer-spectroscopy experiments, as well as with the results of band-structure calculations on some structurally related compounds