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Article . 2022 . Peer-reviewed
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https://dx.doi.org/10.48550/ar...
Article . 2020
License: arXiv Non-Exclusive Distribution
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Machine‐Learning Spectral Indicators of Topology

Authors: Nina Andrejevic; Jovana Andrejevic; B. Andrei Bernevig; Nicolas Regnault; Fei Han; Gilberto Fabbris; Thanh Nguyen; +3 Authors

Machine‐Learning Spectral Indicators of Topology

Abstract

AbstractTopological materials discovery has emerged as an important frontier in condensed matter physics. While theoretical classification frameworks have been used to identify thousands of candidate topological materials, experimental determination of materials’ topology often poses significant technical challenges. X‐ray absorption spectroscopy (XAS) is a widely used materials characterization technique sensitive to atoms’ local symmetry and chemical bonding, which are intimately linked to band topology by the theory of topological quantum chemistry (TQC). Moreover, as a local structural probe, XAS is known to have high quantitative agreement between experiment and calculation, suggesting that insights from computational spectra can effectively inform experiments. In this work, computed X‐ray absorption near‐edge structure (XANES) spectra of more than 10 000 inorganic materials to train a neural network (NN) classifier that predicts topological class directly from XANES signatures, achieving F1 scores of 89% and 93% for topological and trivial classes, respectively is leveraged. Given the simplicity of the XAS setup and its compatibility with multimodal sample environments, the proposed machine‐learning‐augmented XAS topological indicator has the potential to discover broader categories of topological materials, such as non‐cleavable compounds and amorphous materials, and may further inform field‐driven phenomena in situ, such as magnetic field‐driven topological phase transitions.

Country
United States
Keywords

topological materials, Condensed Matter - Materials Science, X-ray absorption spectroscopy, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, Disordered Systems and Neural Networks (cond-mat.dis-nn), Condensed Matter - Disordered Systems and Neural Networks, Computational Physics (physics.comp-ph), Condensed Matter Physics, cond-mat.mtrl-sci, Physical sciences, machine learning, Engineering, Chemical sciences, physics.comp-ph, Chemical Sciences, Physical Sciences, Machine Learning and Artificial Intelligence, cond-mat.dis-nn, Nanoscience & Nanotechnology, Physics - Computational Physics

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
25
Top 10%
Average
Top 10%
Green
hybrid