Surface Reconstructions in Thin-Films of Magnetic Topological Insulator MnBi$_2$Te$_4$

Abstract

Understanding the nature of surface states and their exchange gaps in magnetic topological insulator MnBi$_2$Te$_4$ (MBT) thin films is crucial for achieving robust topological Chern and Axion insulating phases where the Quantum Anomalous Hall Effect and the Topological Magneto-electric Effect can be realized. Here, we focus on the rather unexplored issue of how surface reconstructions, which are likely to occur in experiments, influence these properties. Using first-principles calculations together with molecular dynamics simulations accelerated by machine learning force field, we demonstrate that interstitial-2H and peripheral-2H type atomic reconstructions are responsible for modifying the exchange gap and surface characteristics of MBT thin films, with important implications for the topological indices and the nature of quasi one-dimensional side-wall edge states dominating quantum transport. \textcolor{blue}{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 (ARPES) measurements. Our analysis provides a theoretical framework to elucidate the nature and effect of reconstructions in MBT thin films, with predictions for the experimental realization of different topological phases.