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New family of three-dimensional topological insulators with antiperovskite structure
Yan Sun1, Xing-Qiu Chen, Seiji Yunoki
1Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China.
Abstract:
All known topological insulators are crystallographically related to either the noncentrosymmetric zinc-blende HgTe-type family or to the hexagonal centrosymmetric Bi2Se3 one. Through first-principles calculations, here we show evidence that under a proper uniaxial strain cubic ternary centrosymmetric antiperovskite compounds (M3N)Bi (M=Ca, Sr, and Ba) are three-dimensional topological insulators. This proposed family of materials is chemically inert and the lattice structure is well matched to important semiconductors, which provides a rich platform to easily integrate with electronic devices.
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