The Electronic and Magnetic Structure of Iron–Interstitial Metalloid Alloys

We have studied the Fe-X (X=B, C and N) systems, represented by clusters of atoms, using the discrete variational method. The calculated properties at the cluster's central site are compared with experimental and other theoretical results. The local magnetic, contact magnetic hyperfine field and contact charge density at the central site were calculated for different locations of impurities in bct, fcc and for intermediate structures. The calculated properties for N impurities are somehow different from those obtained for B and C impurities. The reasons behind the large average magnetic moment at Fe site in Fe-N systems were not convincingly clarified, however, distinctive features related to these systems are pointed out. This revised version was published online in August 2006 with corrections to the Cover Date.