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-Heusl...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(Ag 2 TiGa,Ag 2 VGa,and Ag 2 TiTl)are proposed.The stability,mechanical properties,and electronic proper-ties 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 Ag 2 VGa were greater than those of Ag 2 TiGa and Ag 2 TiTl,whereas the ductility of Ag 2 TiGa and Ag 2 TiTl was better than that of Ag 2 VGa.The spin density of states of Ag 2 VGa has evident spin splitting near the Fermi level,and the total magnetic moment of the Ag 2 VGa structure is 2.28μB,which indicates that Ag 2 VGa is magnetic.These studies enrich research on Ag-based Heusler alloys and provide theoretical references for subsequent theoretical and experimental research.展开更多
基金This work was financially supported by the National Natural Sci-ence Foundation of China(Grant Nos.:11965005 and 11964026)the Natural Science Basic Research plan in Shaanxi Province of China(Grant Nos.:2020JM-186,2022JM-035,and 2022JQ-008)the Fundamen-tal Research Funds for the Central Universities.All the authors thank the computing facilities at High Performance Computing Center of Xidian University.
文摘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(Ag 2 TiGa,Ag 2 VGa,and Ag 2 TiTl)are proposed.The stability,mechanical properties,and electronic proper-ties 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 Ag 2 VGa were greater than those of Ag 2 TiGa and Ag 2 TiTl,whereas the ductility of Ag 2 TiGa and Ag 2 TiTl was better than that of Ag 2 VGa.The spin density of states of Ag 2 VGa has evident spin splitting near the Fermi level,and the total magnetic moment of the Ag 2 VGa structure is 2.28μB,which indicates that Ag 2 VGa is magnetic.These studies enrich research on Ag-based Heusler alloys and provide theoretical references for subsequent theoretical and experimental research.