Abstract
Based on the first-principles calculations, the total energy and electronic structures of some new inverse Heusler-based ternary intermetallic compounds X2YZ (X = alkali metals: Li, Na, K, Rb; Y = Ag, Pd, Cu; Z = Sb, Te, As) have been investigated in detail. Our results reveal that most of them are stable in inverse Heusler structure and naturally exhibit band-inversion nature without the effect of spin–orbit coupling (SOC). That is to say, most of our studied compounds are newly designed topological semi-metals. We also study the effects of the uniform strain and the spin–orbit coupling on the band inversion. Moreover, for our predicted compounds, all of them have a negative formation energy, which makes them possible in material growth.
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