High-throughput combinatorial search of novel topological insulators

In recent years, topological insulators (TIs) have attracted lots of attentions not only because of their interesting electronic characteristics induced by spin-orbit coupling but also their potential applications. So far, experimentally observed topological insulators mainly include HgTe/CdTe quantum well structure, semiconducting alloy Bi$_{1-x}$Sb$_x$, and so-called second-generation TI materials, i.e., the family of Bi$_2$Se$_3$, Bi$_2$Te$_3$, and Sb$_2$Te$_3$. Later theoretical simulations predict more TIs such as TlBiQ$_2$ and TlSbQ$_2$ (Q=Te, Se, and S), LaBiTe$_3$ as well as half-Heusler alloys, LuPtSb and ScPtBi. Numerous attempts are being made to look for more TIs. In this presentation, we will introduce our high-throughput combinatorial approach to find novel TI materials based on the AFLOW framework and distributed libraries.