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• W2800848243 abstract "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." @default.
• W2800848243 created "2018-05-17" @default.
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• W2800848243 date "2018-10-01" @default.
• W2800848243 modified "2023-09-27" @default.
• W2800848243 title "Tuning the topological nontrivial nature in a family of alkali-metal-based inverse Heusler compounds: A first-principles study" @default.
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• W2800848243 doi "https://doi.org/10.1016/j.jmmm.2018.05.025" @default.
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