Emerging topological states in EuMn$_2$Bi$_2$: A first principles prediction

Abstract: New materials with magnetic order driven topological phases are hugely sought after for their immense application potential. In this work, we propose a new compound EuMn$_2$Bi$_2$ from our first principles density functional theory calculations to host novel topological phases such as Dirac/Weyl semimetal and topological insulator in its different magnetic states which are energetically close to one another. We started with an isostructural compound EuMn$_2$As$_2$ where the magnetic structure has been studied experimentally. From our calculations we could explain the nature of two magnetic transitions observed experimentally in this system and could also establish the correct magnetic ground state. Our electronic structure calculations reveal the insulating nature of the ground state consistent with the experiments. By replacing all As by Bi in EuMn$_2$As$_2$ and by optimizing the new structure, we obtained the new compound EuMn$_2$Bi$_2$. We observe this compound to be dynamically stable from our phonon calculations supporting its experimental preparation in future. By comparing the total energies of various possible magnetic structures we identified the ground state. Though the magnetic ground state is found to be insulating in nature with tiny band gap which is an order of magnitude less than the same in EuMn$_2$As$_2$, there were other magnetic states energetically very close to the ground state which display remarkable non-trivial band topology such as Dirac/Weyl points close to the Fermi level and topological insulator state. The energetic proximity of these magnetic order driven topological phases makes them tunable via external handle which indicates that the proposed new material EuMn$_2$Bi$_2$ would be a very versatile magnetic topological material.