The structural stability of Mn₃Sn Heusler compound under high pressure

Pressure engineering has attracted growing interest in the understanding of structural changes and structure-property relations of layered materials. In this study, we investigated the effect of pressure on the crystal structure of Mn₃Sn.In-situhigh-pressure x-ray diffraction experiments revealed that Mn₃Sn maintained hexagonal lattice symmetry within the pressure range of ambient to 50.4 GPa. The ratio of lattice constantsc/ais almost independent of the pressure and remains constant at 0.80, indicating a stable cell shape. Density functional theory calculations revealed the strong correlation between the crystal structure and the localization ofdelectrons. The Mn₃Sn has been found in flat energy bands near the Fermi level, exhibiting a large density of states (DOS) primarily contributed by thedelectrons. This large DOS near the Fermi level increases the energy barrier for a phase transition, making the transition from the hexagonal phase to the tetragonal phase challenging. Our results confirm the structural stability of Mn₃Sn under high pressure, which is beneficial to the robustness of spintronic devices.