Emerging topological states in EuMn2Bi2: 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 EuMn2Bi2 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. The new compound EuMn2Bi2 is found to be dynamically stable from our phonon calculations supporting its experimental preparation in future. By comparing the total energies of various possible magnetic structures of EuMn2Bi2, we identified the ground state. The magnetic ground state is found to be a normal insulator with tiny band gap which is an order of magnitude less than the same in another well studied sister compound EuMn2As2. However, there exist other magnetic states energetically very close to the ground state in EuMn2Bi2 which display remarkable non-trivial band topology such as Dirac/Weyl points close to the Fermi level and topological insulator state driven by magnetic order which is not observed in EuMn2As2. The energetic proximity of these magnetic order driven topological phases makes them tunable via external handle such as magnetic field indicating that the proposed new material EuMn2Bi2 would be a very versatile magnetic topological material if prepared experimentally in future.