Coexistence of electron and phonon topology in conjunction with quantum transport device modeling

Abstract

Abstract The escalating research in the field of topology necessitates an understanding of the underlying rich physics behind the materials possessing unique features of non-trivial topology in both electronic and phononic states. Due to the interaction between electronic quasiparticles and spin degrees of freedom, the realization of magnetic topological materials has opened up a new frontier with unusual topological phases, however, these are rarely reported alongside phononic quasiparticle excitations. In this work, by first-principles calculations and symmetry analysis, the intermetallic ferromagnetic compounds MnGaGe and MnZnSb with the coexistence of exceptional topological features in the electronic and phononic states are proposed. These compounds host nodal surface on k y = π plane in bulk Brillouin zone in the electronic and phononic spectra protected by the combination of time-reversal symmetry and nonsymmorphic two-fold screw-rotation symmetry. In the former case, a spin-polarized nodal surface is present in the majority and minority spin channels and found to be robust to ground-state magnetic polarization. The presence of nodal line features is analyzed in both the quasiparticle spectra, whose non-trivial nature is confirmed by the Berry phase calculation. The incorporation of spin–orbit coupling in the electron spectra introduces distinctive characteristics in the transport properties, facilitating the emergence of anomalous Hall conductivity through Berry curvature in both bulk and monolayer. Furthermore, the monolayer has been proposed as a two-terminal device model to investigate the quantum transport properties using the non-equilibrium Green’s function approach. This superlative combination of observations and modeling sets the path for a greater level of insight into the behavior and aspects of topological materials at the atomic scale.