Three new Ag-based full-Heusler alloys: Ag2TiGa, Ag2VGa, and Ag2TiTl

There are various new structures with superior performance for Heusler alloy materials that are widely used in spintronic materials, thermoelectric materials, and other fields. In this study, three new Ag-based full-Heusler alloys (Ag2TiGa, Ag2VGa, and Ag2TiTl) are proposed. The stability, mechanical properties, and electronic properties of these three new Ag-based Heusler alloys were studied using first-principles calculations. The results showed that the compression resistance, shear resistance, stiffness, and elastic anisotropy of Ag2VGa were greater than those of Ag2TiGa and Ag2TiTl, whereas the ductility of Ag2TiGa and Ag2TiTl was better than that of Ag2VGa. The spin density of states of Ag2VGa has evident spin splitting near the Fermi level, and the total magnetic moment of the Ag2VGa structure is 2.28 µB, which indicates that Ag2VGa is magnetic. These studies enrich research on Ag-based Heusler alloys and provide theoretical references for subsequent theoretical and experimental research.