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Machine Learning Prediction of Magnetic Proximity Effect in van der Waals Heterostructures: From Atoms to Moiré
Cvitkovich, Lukas, Zollner, Klaus
and Fabian, Jaroslav
(2025)
Machine Learning Prediction of Magnetic Proximity Effect in van der Waals Heterostructures: From Atoms to Moiré.
arxiv, 2508.12406.
Date of publication of this fulltext: 18 Nov 2025 07:04
Article
DOI to cite this document: 10.5283/epub.77913
Abstract
We introduce a machine learning framework that efficiently predicts large-scale proximity-induced magnetism in van der Waals heterostructures, overcoming the high computational cost of density functional theory (DFT). We apply it to graphene/Cr2Ge2Te6, which exhibits a previously unrecognized dichotomy. Unlike the spin polarization at the Fermi level, which follows the pseudospin, the ...
We introduce a machine learning framework that efficiently predicts large-scale proximity-induced magnetism in van der Waals heterostructures, overcoming the high computational cost of density functional theory (DFT). We apply it to graphene/Cr2Ge2Te6, which exhibits a previously unrecognized dichotomy. Unlike the spin polarization at the Fermi level, which follows the pseudospin, the proximity-induced magnetic moments vary across carbon atoms, defying analytical modeling. To address this, we develop a Random Forest model trained on DFT data and employ Smooth Overlap of Atomic Positions descriptors to map the local (∼2nm2) atomic-scale geometry to the carbon magnetic moments. Besides demonstrating locality, the model reveals rich magnetic moiré textures. Crucially, this method can be broadly applied to orbital and spin proximity effects that are highly sensitive to local atomic environments and are beyond analytical description.
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| Item type | Article | ||||
| Journal or Publication Title | arxiv | ||||
| Open Access Type: | OA-Version in anderem Repositorium | ||||
|---|---|---|---|---|---|
| Page Range: | 2508.12406 | ||||
| Date | 24 October 2025 | ||||
| Institutions | Physics > Institute of Theroretical Physics > Chair Professor Richter > Group Klaus Richter Physics > Institute of Theroretical Physics > Chair Professor Richter > Group Jaroslav Fabian | ||||
| Projects |
Funded by:
Deutsche Forschungsgemeinschaft (DFG)
(443416183)
Funded by:
Deutsche Forschungsgemeinschaft (DFG)
(314695032)
Funded by:
Europäische Kommission (EU)
(101135853)
| ||||
| Identification Number |
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| Dewey Decimal Classification | 500 Science > 500 Natural sciences & mathematics 500 Science > 530 Physics | ||||
| Status | Published | ||||
| Refereed | No, this version has not been refereed yet (as with preprints) | ||||
| Created at the University of Regensburg | Yes | ||||
| URN of the UB Regensburg | urn:nbn:de:bvb:355-epub-779133 | ||||
| Item ID | 77913 |
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