Symmetry-guided graph neural networks trained on 200 structures screen 100,000+ iTMD configurations to identify 55 antiferromagnetic spintronics candidates with d-wave altermagnetism or giant T-odd spin Edelstein effects.
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Reformulates Kubo-Bastin decompositions to eliminate numerical energy integration via analytical evaluation for generic periodic systems, reducing cost of linear-response transport calculations.
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Symmetry-guided and AI-accelerated design of intercalated transition metal dichalcogenides for antiferromagnetic spintronics
Symmetry-guided graph neural networks trained on 200 structures screen 100,000+ iTMD configurations to identify 55 antiferromagnetic spintronics candidates with d-wave altermagnetism or giant T-odd spin Edelstein effects.
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An Energy Integration Free Kubo-Bastin Formula Decomposition
Reformulates Kubo-Bastin decompositions to eliminate numerical energy integration via analytical evaluation for generic periodic systems, reducing cost of linear-response transport calculations.