Routes for the topological surface state energy gap modulation in antiferromagnetic MnBi2Te4

We have analyzed different factors responsible for changes in the Dirac gap in MnBi2Te4 and the routes that determine the possibilities of the purposeful gap modulation. It was shown that upon changing the surface van der Waals interval and surface spin–orbit coupling strength the topological surface states localization shifts between the surface septuple layers with opposite magnetizations, which leads to a nonmonotonic change in the Dirac gap size. The minimum in the Dirac gap corresponds to the point of changing the sign of the emerging exchange field. Moreover, we have shown that the Dirac gap can be effectively modulated by replacing magnetic Mn atoms in the surface layer with nonmagnetic ones or Bi and Te atoms with atoms of elements with a lower spin–orbit coupling that makes it possible to create synthetic layered topological systems with purposeful modification of the surface properties. •A spatial redistribution of the topological surface states changes the Dirac gap value.•A surface van der Waals interval of MnBi2Te4 is supposedly slightly compressed.•Purposeful modification of MnBi2Te4 properties by replacing atoms in surface layers.