Structural, electronic and topological properties of 3D TmBi compound

TL;DR

This study uses density functional theory to analyze the structural, electronic, and topological properties of the TmBi compound, revealing its non-trivial topological nature and surface states.

Contribution

It provides the first detailed theoretical investigation of TmBi's topological properties, including band inversion and surface states, using advanced computational methods.

Findings

TmBi is dynamically stable and non-magnetic.

Band inversion occurs along the Γ-X direction.

Surface Dirac cones confirm topological surface states.

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.