Surface structures of magnetostrictive D03-Fe3Ga(0 0 1).

[Display omitted] • A 3 × 1 row-like surface structure has been discovered in Fe 3 Ga. • The 3 × 1 surface has a first-layer Fe atom substituted by a Ga atom every three unit-cells. • Theoretical findings suggest an increased stability induced by the substrate. • Inverse magetostriction was theoretically described on the surfaces. First-principles total energy calculations and scanning tunneling microscopy experiments were performed to study the surface reconstruction of the magnetostrictive Fe 3 Ga alloy. The inverse magnetostrictive behavior was evaluated in the bulk by compressing and stretching its lattice parameter, showing an increase in magnetic moments as strain increases. Surface analysis demonstrates two thermodynamically stable surfaces, the (1 × 1) and (3 × 1). The (1 × 1) is an ideal FeGa terminated surface, whereas the (3 × 1) is also FeGa terminated but it has a first-layer Fe atom substituted by a Ga atom every three unit-cells, forming a row-like surface structure. Tersoff–Hamann scanning tunneling microscopy simulations were obtained and compared with experimental results. We found good agreement between theory and experiment, in which the distance between rows is ~12.3 Å. Theoretical findings suggest that the substrate-induced strain may increase the stability of the (3 × 1) reconstruction. Analysis of the magnetic moments in the reconstructions showed that their behavior is affected by a surface effect, as well as by the inverse magnetostriction of the structure. A good understanding of the FeGa surface reconstructions is an important step towards further improvements in magnetic storage devices and sensors. [ABSTRACT FROM AUTHOR]