Interplay between magnetic structures and surface states in MnBi2 Te4 from first-principles studies

Abstract

The antiferromagnetic topological insulator MnBi2Te4 was believed to have a topological surface state (TSS) with large band gap due to the ferromagnetic (FM) order on the surface and to be able to host the long-sought axion states. However, recent angle-resolved photoemission spectroscopy experiments indicate that the TSS is gapless, contradicting the theoretical predictions. Meanwhile, several experiments have suggested that there is robust out-of-plane FM order on the surface of MnBi2Te4. To understand these seemingly contradictory results, we carry out comprehensive first-principles calculations to investigate the interplay between the surface magnetism and the TSS. Our calculations provide direct evidence that in a wide range of parameters, the (nearly) gapless TSS can coexist with the surface FM order, therefore solving the paradox of the surface magnetism and the gapless TSS. We further show that proximity effects can be a promising route to open the gap in the TSS of MnBi2Te4. Our research deepens the understanding of the relationship between surface magnetism and TSSs.