Cohesive energy, local magnetic properties, and Curie temperature of Fe3B studied using the self-consistent LMTO method

The electronic structure of Fe${}_3$B in orthorhombic $(o{-\mathrm{F}\mathrm{e}}_3$B) and body-centered tetragonal (bct-Fe${}_3$B) 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 ${(E}_{\mathrm{coh}})$, local magnetic moment $\left({\mu }_{\mathrm{loc}}\right)$, and hyperfine magnetic field (H${}_{\mathrm{hf}})$ for the two phases of Fe${}_3$B. Effects of the neighboring atoms on ${\mu }_{\mathrm{loc}}$ and $E_{\mathrm{coh}}$ 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-Fe${}_3$B, and also investigated the volume dependence of $T_C.$ Some numerical results are given and the theoretical results agree qualitatively with the experimental results.