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-centered tetragonal (bct-Fe3B) structures are calculated using the spin-polarized linear muffin-tin orbitals method. Based upon the calculated electronic structure, we present theoretical results on the cohesive energy (E-coh) local magnetic moment (mu(loc)), and hyperfine magnetic field (H-hf) for the two phases of Fe3B. Effects of the neighboring atoms 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 bct-Fe3B, and also investigated the volume dependence of T-C. Some numerical results are given and the theoretical results agree qualitatively with the experimental results.