Session X32: Focus Session: Frontiers in Computational Thermodynamics of Materials II

2:30 PM–4:30 PM, Thursday, March 24, 2011
Room: C144

Sponsoring Units: FIAP DCOMP
Chair: Stefano Curtarolo, Duke University

Abstract ID: BAPS.2011.MAR.X32.5

Abstract: X32.00005 : High-throughput combinatorial search of novel topological insulators

3:42 PM–3:54 PM

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Authors:

  Kesong Yang
    (Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University)

  Wahyu Setyawan
    (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)

  Stefano Curtarolo
    (Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University)

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.

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2011.MAR.X32.5