Artificial intelligence for high-throughput discovery of topological insulators: The example of alloyed tetradymites
Cao G, Ouyang R, Ghiringhelli LM, Scheffler M, Liu H, Carbogno C, Zhang Z (2020)
Publication Type: Journal article
Publication year: 2020
Journal
Book Volume: 4
Article Number: 034204
Journal Issue: 3
DOI: 10.1103/PhysRevMaterials.4.034204
Abstract
Significant advances have been made in predicting new topological materials using high-throughput empirical descriptors or symmetry-based indicators. To date, these approaches have been applied to materials in existing databases, and are severely limited to systems with well-defined symmetries, leaving a much larger materials space unexplored. Using tetradymites as a prototypical class of examples, we uncover a two-dimensional descriptor by applying an artificial intelligence (AI)-based approach for fast and reliable identification of the topological characters of a drastically expanded range of materials, without prior determination of their specific symmetries and detailed band structures. By leveraging this descriptor that contains only the atomic number and electronegativity of the constituent species, we have readily scanned a huge number of alloys in the tetradymite family. Strikingly, nearly half of them are identified to be topological insulators, revealing a much larger territory of the topological materials world. The present work also attests to the increasingly important role of such AI-based approaches in modern materials discovery.
Authors with CRIS profile
Involved external institutions
Wuhan University
China (CN)
Fritz-Haber-Institut der Max-Planck-Gesellschaft (FHI)
Germany (DE)
Hefei National Laboratory for Physical Sciences at the Microscale
China (CN)
China (CN)
Fritz-Haber-Institut der Max-Planck-Gesellschaft (FHI)
Germany (DE)
Hefei National Laboratory for Physical Sciences at the Microscale
China (CN)
How to cite
APA:
Cao, G., Ouyang, R., Ghiringhelli, L.M., Scheffler, M., Liu, H., Carbogno, C., & Zhang, Z. (2020). Artificial intelligence for high-throughput discovery of topological insulators: The example of alloyed tetradymites. Physical Review Materials, 4(3). https://doi.org/10.1103/PhysRevMaterials.4.034204
MLA:
Cao, Guohua, et al. "Artificial intelligence for high-throughput discovery of topological insulators: The example of alloyed tetradymites." Physical Review Materials 4.3 (2020).
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