Ab initio calculations of magnetic properties of the interstitially doped YFe11Mo compound

Abstract

The recent increase in the number of studies of RFe_11–xM_x compounds is related to their promising application as permanent magnets. However, the insufficiently high value of the Curie temperature T_C of these compounds is a barrier to their widespread use. The increase in the Curie temperature of these compounds is achieved by doping with the light nonmetallic atoms such as hydrogen, nitrogen, and carbon. In this paper, it is shown numerically that this doping leads to drastic changes of the electronic band dispersions in a wide energy region around the Fermi level. This in turn changes values of the magnetic moments of ions and Heisenberg exchange interaction parameters. The values of ab initio calculated magnetic moments and direct exchange interaction parameters make it possible to calculate the Curie temperatures for both parent and nitrogen-doped compounds within the mean-field approach to the Heisenberg model in the sample of YFe₁₁Mo, a typical representative of the R(Fe,M)₁₂L class. Theoretical values of T_C obtained for YFe₁₁Mo and YFe₁₁MoN (514 and 723 K respectively) are consistent with experimental ones (472 and 664 K) with an accuracy of 10%. Also, the calculated increase in T_C upon nitrogenization (about 200 K) is in good agreement with the experimental data.