Аннотация
The magnetic anisotropy energy and the stability of crystal modifications of D0 3 and L2 1 of Fe 3 Ga compounds are studied with the density functional theory methods. The magnetic anisotropy energy of the D0 3 structure is more than twice the same value for the L2 1 structure. The features in the electronic structure lead to the difference in the magnitude of spin-orbit interaction, explaining the found effect. The L2 1 structure is more thermodynamically stable in the entire range of the considered pressures. Under pressure, the considered crystal modifications of Fe 3 Ga lose their stability due to the appearance of imaginary frequencies in their phonon spectra.