Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
8152710 | Journal of Magnetism and Magnetic Materials | 2018 | 24 Pages |
Abstract
Based on the first-principles calculations, the total energy and electronic structures of some new inverse Heusler-based ternary intermetallic compounds X2YZ (Xâ¯=â¯alkali metals: Li, Na, K, Rb; Yâ¯=â¯Ag, Pd, Cu; Zâ¯=â¯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.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Tingzhou Li, Yang Wu, Yilin Han, Xiaotian Wang,