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Cvitkovich, Lukas ; Zollner, Klaus ; Fabian, Jaroslav

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.



Involved Institutions


Details

Item typeArticle
Journal or Publication Titlearxiv
Open Access Type:OA-Version in anderem Repositorium
Page Range:2508.12406
Date24 October 2025
InstitutionsPhysics > 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
ValueType
2508.12406arXiv ID
Dewey Decimal Classification500 Science > 500 Natural sciences & mathematics
500 Science > 530 Physics
StatusPublished
RefereedNo, this version has not been refereed yet (as with preprints)
Created at the University of RegensburgYes
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-779133
Item ID77913

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