COHESIVE ENERGY, LOCAL MAGNETIC-PROPERTIES, AND CURIE-TEMPERATURE OF FE3B STUDIED USING THE SELF-CONSISTENT LMTO METHOD

The electronic structure of Fe3B in orthorhombic (o-Fe3B) and body-cen tered tetragonal (bct-Fe3B) structures are calculated using the spin-p olarized linear muffin-tin orbitals method. Based upon the calculated electronic structure, we present theoretical results on the cohesive e nergy (E-coh) local magnetic moment (mu(loc)), and hyperfine magnetic field (H-hf) for the two phases of Fe3B. Effects of the neighboring at oms on mu(loc) and E-coh at individual Fe sites have been discussed in detail. Within the framework of the spin fluctuation of local moments we have evaluated the ratio of the Curie temperature T-C for o- and b ct-Fe3B, and also investigated the volume dependence of T-C. Some nume rical results are given and the theoretical results agree qualitativel y with the experimental results.