Interplay between the magnetic structures and the surface states in MnBi$_{2}$Te$_{4}$ from first-principles studies

TL;DR

This study uses first-principles calculations to resolve the contradiction between experimental observations and theoretical predictions regarding the coexistence of gapless topological surface states and surface ferromagnetism in MnBi₂Te₄, revealing conditions for their coexistence and potential gap opening methods.

Contribution

The paper demonstrates, through comprehensive calculations, that gapless topological surface states can coexist with surface ferromagnetism in MnBi₂Te₄, clarifying previous experimental and theoretical discrepancies.

Findings

Gapless TSS can coexist with surface FM order in MnBi₂Te₄.

Proximity effects can induce a gap in the TSS.

The study resolves the paradox between surface magnetism and TSS observations.

Abstract

The antiferromagnetic (AFM) topological insulator MnBi$_{2}$Te$_{4}$ was believed to have a topological surface state (TSS) with large band gap due to the ferromagnetic (FM) order on the surface, and be able to host the long-sought axion states. However, recent angle-resolved photoemission spectroscopy (ARPES) 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 MnBi$_{2}$Te$_{4}$. 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 MnBi$_{2}$Te$_{4}$. Our research deepens the understanding of the relationship between surface magnetism and TSS.