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Cvitkovich, Lukas ; Zollner, Klaus ; Fabian, Jaroslav

Predicting moiré physics from local proximity effects in van der Waals heterostructures

Article

Cvitkovich, Lukas , Zollner, Klaus and Fabian, Jaroslav (2026) Predicting moiré physics from local proximity effects in van der Waals heterostructures. npj Computational Materials 12, p. 322.

DOI to cite this document: 10.5283/epub.80833


Abstract

While proximity-induced magnetism in van der Waals (vdW) heterostructures is often treated as uniform or analytically predictable, we reveal significant spatial fluctuations that challenge conventional modeling. Through a case study of graphene on Cr₂Ge₂Te₆ (CGT), we reveal a profound decoupling between pseudospin-governed polarization and the highly localized nature of induced atomic moments. We ...

While proximity-induced magnetism in van der Waals (vdW) heterostructures is often treated as uniform or analytically predictable, we reveal significant spatial fluctuations that challenge conventional modeling. Through a case study of graphene on Cr₂Ge₂Te₆ (CGT), we reveal a profound decoupling between pseudospin-governed polarization and the highly localized nature of induced atomic moments. We resolve this dependency using a machine learning framework trained on density functional theory (DFT) data. By employing atomic environment descriptors, we demonstrate that proximity effects are dictated by the local stacking configuration within ~2 nm², enabling the discovery of complex moiré patterns and dodecagonal states—features that remain computationally prohibitive for standard DFT. This study provides a scalable method for the precise engineering of proximity-driven phenomena in next-generation quantum materials.



Involved Institutions


Details

Item typeArticle
Journal or Publication Titlenpj Computational Materials
PublisherSpringer
Open Access TypeDEAL (Springer Gold)
Volume12
Page Rangep. 322
Date29 September 2026
Date of publication01 Oct 2026 05:43
InstitutionsPhysics > 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
10.1038/s41524-026-02346-wDOI
Keywordsmoiré physics, van der Waals heterostructures, local proximity effects
Dewey Decimal Classification500 Science > 530 Physics
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgYes
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-808333
Item ID80833

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