Electronic structure modification and negative magnetostriction in Fe-Ga alloy of D03 structure with Ga content variation

The influence of a change in the Ga content on magnetostrictive properties Fe3Ga alloy with D03 structure has been studied by density functional theory methods. stoichiometry under study was carried out replacing Fe atoms Ga. replacement leads to significant electronic systems study, which increase states near Fermi level. This effect an magnetoelastic energy, value coefficient λ001. A further λ001 occurs due decrease shear modulus, number loosening bonds system content. resulting dependence content, although they show absolute λ001, but give its negative values, contrast positive magnetostriction observed experiment. Solving problem matching sign theoretical and experimental values coefficients requires research.