First principles calculations of the local moments for 4d impurities in bcc and fcc iron

First-principles calculations of the local magnetic moments for 4d impurities in bcc and fcc iron hosts are performed. The molecular cluster discrete variational method (DVM) is used to obtain the electronic structure in spin-polarized calculations in the framework of the local approximation of the density-functional theory. An assessment of the effect of the cluster size on the calculated local moments is accomplished for the bcc matrix, for which the calculated results can be compared with available experimental data.