A full spectrum of spintronic properties demonstrated by a C1b-type Heusler compound Mn2Sn subjected to strain engineering

Zero-gap half-metallic fully-compensated ferrimagnets (ZG-HM-FCFs) and fully-compensated ferrimagnetic spin-gapless semiconductors (FCF-SGSs) are promising candidates for spintronic applications due to the complete (100%) spin polarization of electrons around the Fermi level. Motivated by recent experimental and theoretical findings on binary Mn2-based C1b-type Heusler compounds, by means of first-principles calculations, we found that Mn2Sn exhibits metallic ferrimagnetism properties. Most interestingly, at a uniform strain, there is a novel transition in the physics from a metallic ferrimagnet (MFi) to true ZG-HM-FCF, HM-FCF, and FCF-SGS, and then to a fully-compensated ferrimagnetic semiconductor (FCF-S). The binary Mn2Sn compound remains as a MFi under tetragonal distortion, however. We also reveal that the structure of Mn2Sn is stable, according to its mechanical properties, calculated cohesion energy, and formation energy. Our work demonstrates that Mn2Sn is potentially an all-round candidate for spintronic applications because it shows a full spectrum of spintronic properties at a uniform strain.