Anisotropy energy for the ordered Ni3Al crystal

The approximate d bands for the ordered Ni3Al crystal are formulated by Deegan’s prescription and Slater and Koster’s formulas in the tight binding approximation. The electronic energies of this crystal with the spin direction parallel to [100] and 110] directions are calculated by using Gilat and Raubenheimer’s method. Then, the anisotropy constant K1 is estimated, which is in agreement with the experimental result. The temperature dependence of K1 is also discussed. It is found that the temperature variation of the Fermi level for these two states is appreciably different with each other by analyzing the experimental result, and this can be explained by the d‐band structure of this crystal.