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A deep learning approach to search for superconductors from electronic bands

Submission Type:Original Research Article

1 University of Leeds, UK, leeds, electrical engineering

2 TELECOM, UOL, UK

Abstract

The prediction of superconducting transition temperatures ( ) from electronic band structures remains challenging due to the complex interplay of electronic correlations, lattice dynamics, and symmetry. Here, we develop DeeperBand, a symmetry-aware 3D Vision Transformer model, to decode band structure features linked to superconductivity. By integrating density functional theory calibrated bands with an attention mechanism, DeeperBand identifies steep Fermi-level density-of-states slopes and flat bands as key indicators, aligning with Bardeen, Cooper, and Schrieffer and van Hove singularity paradigms. Trained on 2474 samples with symmetry-informed augmentation (1362 superconductors

Main Subjects

Pharma

Keywords

epi
diss
brutal

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Journal License

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International license

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1, 11

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Pages 1 - 50

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