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A search model for topological insulators with high-throughput robustness descriptors

Nature Materials volume 11, pages 614–619 (2012)Cite this article

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Abstract

Topological insulators (TI) are becoming one of the most studied classes of novel materials because of their great potential for applications ranging from spintronics to quantum computers. To fully integrate TI materials in electronic devices, high-quality epitaxial single-crystalline phases with sufficiently large bulk bandgaps are necessary. Current efforts have relied mostly on costly and time-consuming trial-and-error procedures. Here we show that by defining a reliable and accessible descriptor , which represents the topological robustness or feasibility of the candidate, and by searching the quantum materials repository aflowlib.org, we have automatically discovered 28 TIs (some of them already known) in five different symmetry families. These include peculiar ternary halides, Cs{Sn,Pb,Ge}{Cl,Br,I}3, which could have been hardly anticipated without high-throughput means. Our search model, by relying on the significance of repositories in materials development, opens new avenues for the discovery of more TIs in different and unexplored classes of systems.

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Figure 1: Extraction of the high-throughput TI robustness descriptor from energy versus strain variations in SOC and noSOC calculations.
Figure 2: Two-dimensional surface electronic structure for selected compounds.

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Acknowledgements

Research supported by the Office of Naval Research (ONR) (N00014-11-1-0136, N00014-10-1-0436) and National Science Foundation (NSF) (DMR-0639822). M.B.N. acknowledges partial support from the Office of Basic Energy Sciences, Department of Energy (DOE) at Oak Ridge National Laboratory (ORNL) under contract DE-AC05-00OR22725 with UT-Battelle, LLC. Computational resources provided by Teragrid (MCA-07S005) and by the Center for Nanophase Materials Sciences at ORNL (CNMS2010-206). The authors acknowledge fruitful discussions with J. Liu, J. Terry and M. Fornari.

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Authors and Affiliations

  1. Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA

    Kesong Yang, Shidong Wang & Stefano Curtarolo

  2. Pacific Northwest National Laboratory, Richland, Washington 99352, P.O. Box 999, USA

    Wahyu Setyawan

  3. Department of Physics and Department of Chemistry, University of North Texas, Denton, Texas 76203, USA

    Marco Buongiorno Nardelli

  4. Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6367, USA

    Marco Buongiorno Nardelli & Stefano Curtarolo

  5. Department of Physics, Duke University, Durham, North Carolina 27708, USA

    Stefano Curtarolo

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Contributions

S.C. and W.S. developed the AFLOW framework. W.S., S.W. and S.C. developed the online materials repository aflowlib.org. K.Y. extended AFLOW to spin–orbit-coupling and topological insulator calculations. K.Y. performed the calculations. M.B.N. and S.C. provided guidance for the analysis completed by K.Y. and S.W. S.C. supervised the project. S.C. and M.B.N. wrote the article. All authors contributed to the revision of the article and to the discussion of the results.

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Correspondence to Stefano Curtarolo.

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The authors declare no competing financial interests.

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Yang, K., Setyawan, W., Wang, S. et al. A search model for topological insulators with high-throughput robustness descriptors. Nature Mater 11, 614–619 (2012). https://doi.org/10.1038/nmat3332

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