Abstract
Using the full potential linearized augmented plane wave method, we investigated the structural and the magnetic properties of boron doped FeCo. After fully relaxing the lattice structure, the interatomic distances between boron and Fe atoms were found to be greatly enhanced and the tetragonal distortion was realized due to this increased interatomic distance. Nonetheless, both the unit cell volume and the total magnetic moment of the tetragonally distorted FeCo structure were weakly suppressed compared with those of ideal bulk FeCo. We found a magnetocrystalline anisotropy constant of 0.8 MJ m−3 and this was mainly due to the tetragonal distortion induced by boron impurity, not from the hybridization effect with Fe or Co, because no essential change in the magnetocrystalline anisotropy constant was found even without boron impurity in the lattice distorted system. Additionally, the estimated maximum energy product and coercive field were 100 MGOe and 745 kA m−1, respectively. These results may imply that the interstitial boron doped FeCo can be used for a potential rare earth free permanent magnet although those values are likely to be suppressed in real samples due to micromagnetic factors.