Stacking Faults and Topological Properties in MnBi2Te4: Reconciling Gapped and Gapless States

Ahn, Jeonghwan; Kang, Seoung-Hun; Yoon, Mina; Ganesh, Panchapakesan; Krogel, Jaron T.

doi:10.1021/acs.jpclett.3c01939

Title: Stacking Faults and Topological Properties in MnBi₂Te₄: Reconciling Gapped and Gapless States

Journal Article · 01 October 2023 · Journal of Physical Chemistry Letters

DOI: https://doi.org/10.1021/acs.jpclett.3c01939 · OSTI ID:2282956

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Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)

Despite theoretical predictions of a gapped surface state for the magnetic topological insulator MnBi₂Te₄ (MBT), there has been a series of experimental evidence pointing toward gapless states. Here, we theoretically explore how stacking faults could influence the topological characteristics of MBT. We envisage a scenario that a stacking fault exists at the surface of MBT, causing the uppermost layer to deviate from the ground state and its interlayer separation to be expanded. This stacking fault with modulated interlayer couplings hosts a nearly gapless state within the topmost layer due to charge redistribution as the outermost layer recedes. Furthermore, we find evidence of spin-momentum locking and preservation of weak band inversion in the gapless surface state, suggesting the nontrivial topological surface states in the presence of the stacking fault. In conclusion, our findings provide a plausible elucidation to the long-standing conundrum of reconciling the observation of gapped and gapless states on MBT surfaces.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: AC05-00OR22725; AC02-05CH11231

OSTI ID:: 2282956

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 40 Vol. 14; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Stacking Faults and Topological Properties in MnBi2Te4: Reconciling Gapped and Gapless States

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References (47)

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Title: Stacking Faults and Topological Properties in MnBi₂Te₄: Reconciling Gapped and Gapless States