Structural, electronic and topological properties of 3D TmBi compound

Abstract

Using density functional theory based methods we report the structural, electronic and topological properties of the FCC crystal compound TmBi. This material is found to be dynamically stable and shows a non magnetic semimetalic character. By tuning the spin-orbit coupling, we observe a significant change in the band structure, and the occurrence of band inversion along $\Gamma -X$ direction. The parity product at time-reversal invariant momentum points and the Wannier charge center calculations provide a topological index $Z_{2}=1$ on the $k_{j}=0$ plane (with $j=1,2$ and $3$) revealing the non trivial topological character of TmBi. The existence of topologically protected surface states of TmBi through the observation of a Dirac cones at $\bar{X}$ point confirm our finding. The present work could inspire platforms for exploring novel topological states within the family of rare-earth monobismuthides.