Giant Magnetostriction by Design: A First-Principles Screening of Co-based Heusler Alloys

Abstract

The pursuit of high-performance, rare-earth-free magnetostrictive materials is crucial for advancing technologies in sensing, actuation, and microelectromechanical systems. Heusler alloys represent a promising, yet underexplored, class of materials for this purpose. In this work, we perform a systematic first-principles investigation of the magnetostrictive properties of 25 Co-based full Heusler alloys, Co$_2$YZ (Y = V, Cr, Mn, Fe, Co; Z = Al, Ga, Si, Ge, Sn). Our screening identifies 10 compounds with large predicted magnetostriction ($|\lambda_{001}| > 100$~ppm), highlighted by Co$_3$Si with a giant value of -966~ppm. Furthermore, we demonstrate two effective strategies for engineering magnetostriction: (i) tuning the Fermi level, which enhances the magnetostriction of Co$_3$Sn to -905~ppm via Sb doping, and (ii) amplifying the spin-orbit coupling, which boosts the magnetostriction of Co$_2$CrGa to a colossal -1008~ppm through Re substitution. Our analysis reveals a general predictive rule, uncovering a linear relationship between the magnetostriction and the choice of the Y-site transition metal. This work not only identifies novel candidates for magnetostrictive applications but also establishes clear, physically-grounded design principles to accelerate the discovery of new functional magnetic materials.