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Surface reconstructions in thin films of magnetic topological insulator MnBi2Te4
Linnaeus University, Faculty of Technology, Department of Physics and Electrical Engineering.ORCID iD: 0000-0003-4409-0100
Institute for Basic Science, South Korea.
Linnaeus University, Faculty of Technology, Department of Physics and Electrical Engineering.ORCID iD: 0000-0003-4489-7561
2025 (English)In: Physical Review Research, E-ISSN 2643-1564, Vol. 7, no 2, article id 023024Article in journal (Refereed) Published
Abstract [en]

Understanding the nature of surface states and their exchange gaps in magnetic topological insulator MnBi2Te4 (MBT) thin films is crucial for achieving robust topological Chern and axion insulating phases where the quantum anomalous Hall effect and topological magneto-electric effect can be realized. Here we focus on some rather unexplored features of possible surface reconstructions of interstitial-2H and peripheral-2H types, which are likely to occur in experiments. Using first-principles calculations together with molecular dynamics simulations accelerated by a machine learning force field, we demonstrate that interstitial-2H and peripheral-2H type atomic reconstructions play a crucial role in modifying the exchange gap and surface characteristics of MBT thin films, alongside previously reported factors such as surface magnetism, stacking configurations, and native defects. Moreover, these surface reconstructions have important implications for the topological indices and the nature of quasi-one-dimensional side-wall edge states dominating quantum transport. Specifically, the calculation of the energy landscape and barriers for the proposed surface reconstructions indicates that the interstitial-2H reconstruction is thermodynamically more stable than the peripheral-2H reconstruction. The latter case is also hypothesized as providing a plausible explanation for the Rashba surface states observed in angle-resolved photoemission spectroscopy measurements. Our analysis provides a theoretical framework to elucidate the nature and effect of reconstructions in MnBi2Te4 thin films, with predictions for the experimental realization of different topological phases.

Place, publisher, year, edition, pages
American Physical Society (APS) , 2025. Vol. 7, no 2, article id 023024
Keywords [en]
Antiferromagnetism, Chern insulators, Quantum transport, Surface reconstruction, Topological materials, First-principles calculations, Machine learning, Molecular dynamics
National Category
Condensed Matter Physics
Research subject
Physics, Condensed Matter Physics
Identifiers
URN: urn:nbn:se:lnu:diva-138215DOI: 10.1103/physrevresearch.7.023024ISI: 001465840900006Scopus ID: 2-s2.0-105002308704OAI: oai:DiVA.org:lnu-138215DiVA, id: diva2:1955248
Available from: 2025-04-29 Created: 2025-04-29 Last updated: 2025-05-14Bibliographically approved

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Sattar, ShahidCanali, Carlo M.

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