Doping Topological Dirac Semimetal with Magnetic Impurities: Electronic Structure of Mn-doped Cd3As2: Article No. 033261

The prospect of transforming a Dirac topological semimetal (TSM) into a Weyl TSM phase, following doping by magnetic impurities, is central to TSM applications. The magnetic field from polarized d levels of magnetic impurities produces a field with a sharp local structure. To what extent magnetic impurities act in the same manner as an applied field and what are the effects of such a field on the electronic structure of a Dirac TSM are the subject of this paper. We present electronic structure calculations of bulk Cd3As2 with substitutional doping of Mn impurities in the dilute alloy range. Quasiparticle GW (QSGW) ab initio electronic structure calculations are used in conjunction with k.p model Hamiltonian calculations. As expected, we observe the splitting of the Dirac points into pairs of Weyl points following the doping with Mn. We also show that the electronic structure of Mn-doped Cd3As2 can be emulated by the electronic structure of pristine Cd3As2 with an appropriate external magnetic field. Some properties of the conductivity of bulk Cd3As2 for different magnetic field orientations are also investigated. Our results inform future opportunities for unique device functionality based on band structure tuning not found in conventional magnetic Weyl TSM.