Magnetic anisotropy energy of ferromagnetic shape memory alloys Ni2X(X=Fe, Co)Ga by first-principles calculations

First-principles calculations were employed to explore magnetocrystalline anisotropy energy (MAE) of Ni2X(X=Fe, Co)Ga alloys. The MAE of Ni2FeGa is found to show a concave behavior as a function of tetragonal distortion and easy-axis of magnetization in martensitic phase is along long axis, which have been interpreted by the shift of Fe dxy+dyz peak in minority spin channel near Fermi level. The substitution of Ni by Co in Ni2FeGa alloys rotates magnetic easy axis from long axis to short axis in non-modulated phase while substitution of Fe by Co did not, which is in agreement with experiment. Magnetic anisotropy constant and magnetic stress have been estimated with calculated MAE of martensite phases. By comparing first-principles estimated values of magnetic and twinning stresses, we confirmed the condition, whether large magnetic field-induced strains in FSMAs could be obtained or not. This information can provide theoretical guidance in searching new types of FSMAs with large magnetic field induced strain.