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Exploration and prediction of topological electronic materials based on first-principles calculations

  • Topological Insulators
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Abstract

The class of topological insulator materials is one of the frontier topics of condensed matter physics. The great success of this field is due to the conceptual breakthroughs in theories for topological electronic states and is strongly motivated by the rich variety of material realizations, thus making the theories testable, the experiments operable, and the applications possible. First-principles calculations have demonstrated unprecedented predictive power for material selection and design. In this article, we review recent progress in this field with a focus on the role of first-principles calculations. In particular, we introduce the Wilson loop method for the determination of topological invariants and discuss the band inversion mechanism for the selection of topological materials. Recent progress in quantum anomalous Hall insulators, large-gap quantum spin Hall insulators, and correlated topological insulators is also covered.

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Acknowledgments

We acknowledge support from the NSF of China and the 973 program of China (No. 2011CBA00108 and 2013CB921700).

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  1. Institute of Physics, Chinese Academy of Sciences, China

    Hongming Weng, Xi Dai & Zhong Fang

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  1. Hongming Weng
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Weng, H., Dai, X. & Fang, Z. Exploration and prediction of topological electronic materials based on first-principles calculations. MRS Bulletin 39, 849–858 (2014). https://doi.org/10.1557/mrs.2014.216

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