Systematic analysis of topological and magnetic properties of materials related to MnBi₂Te₄ by substitution

The search for materials with axion insulator phases has motivated extensive research about interactions between topological surface states and symmetry-breaking magnetic ordering, with possible applications in spintronics and quantum information. Recently, experimental and theoretical works have focused on MnBi₂Te₄, which is predicted to display this phase. In this work, we have looked at alternative elements in the same septuple layer structure by considered a series of 3d transitions metal from V to Ni as the magnetic element, as well as Sb for Bi and Se for Te. We study the topological properties and magnetic properties of new candidate materials. Our calculations reveal several potential topological materials, with properties depending on the filling of d electrons and the magnetic ordering. We also discuss the optical properties and electron phonon interactions of those materials. These types of stoichiometric magnetic materials are an excellent candidate for future topological devices.