Predicting and Understanding Quantum Spin Hall Insulators with the Help of Compressed Sensing/SISSO.
ORAL
Abstract
Quantum Spin Hall insulators (QSHIs), i.e., two-dimensional insulators with conducting edge states protected by time-reversal symmetry, have attracted considerable scientific interest in recent years. In this work, we perform first-principles calculations to compute the Z2-invariant for 220 functionalized honeycomb-lattice materials. Using the recently developed sure independence screening and sparsifying operator (SISSO) method [1], we derive a "map of materials", in which metals, trivial insulators, and QSHIs are spatially separated. The axes of this map are defined by physically meaningful descriptors, i.e., non-linear functions that only depend on the properties of the material’s constituent free atoms. First, this yields fundamental insights into the mechanisms driving topological transitions. Second, we are able to predict the topological character of materials that are not part of the originally investigated set just from their position on the map (predictive power greater than 95%). By this means, we are able to predict 89 yet unknown QSHIs.
[1] Runhai Ouyang, et al., arXiv:1710.03319 (2017).
[1] Runhai Ouyang, et al., arXiv:1710.03319 (2017).
*We thank the financial support by FAPESP (2016/04496-9) and the European Union’s Horizon 2020 research and innovation program (No 676580) with The Novel Materials Discovery Laboratory.
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Presenters
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Carlos Mera Acosta
- Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin-Dahlem, Germany