Abstract
In this work, we have carried out computer simulation using the density functional theory of the magnetostrictive properties of Ni and Nd modified FeGa alloy. It is shown that the experimentally observed decrease (increase) in the coefficient λ001 upon the addition of Ni (Nd) dopants is associated with an increase (decrease) in the antibonding character of the chemical bond between iron atoms in the first and second coordination spheres of the dopant atom as compared to the situation when, to enhance the magnetostrictive effect gallium was used. The electronic structure of the FeGa alloy is theoretically investigated by the methods of density functional theory. The work is aimed at explaining the difference in the change in the magnetostrictive properties of the material when using different types of alloying elements. The effect of interest is explained by the change in the nature of the chemical bond between the iron atoms of the first and second coordination spheres around the impurity atom due to the dopant. An increase in the bonding nature of the electron orbitals between these atoms leads to a decrease in the magnetostrictive effect, and its weakening leads to the opposite effect.