High-throughput combinatorial search of novel topological insulators

ORAL

Abstract

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.

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Authors

  • Kesong Yang

    Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University

  • Wahyu Setyawan

    Duke University, Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University

  • Shidong Wang

    Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University

  • Jeffrey Mulllen

    Department of Physics, North Carolina State University

  • Marco Buongiorno Nardelli

    Department of Physics, North Carolina State University, $^3$ CSMD, Oak Ridge National Laboratory, Oak Ridge, TN 37831, North Carolina State University, NC State University, Raleigh, NC and CSMD, ORNL, TN

  • Stefano Curtarolo

    Duke University, Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University