Structural, electronic and topological properties of 3D TmBi compound

M. Ragragui; L. B. Drissi; E. H. Saidi; S. Lounis

doi:10.1140/epjp/s13360-022-02911-4

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2024 Impact factor 2.9

EPJ PLUS - Condensed Matter and Complex Systems

Eur. Phys. J. Plus (2022) 137: 854
https://doi.org/10.1140/epjp/s13360-022-02911-4

Regular Article

Structural, electronic and topological properties of 3D TmBi compound

M. Ragragui¹^,2, L. B. Drissi¹^,2^,3^,4^b, E. H. Saidi¹^,2^,3 and S. Lounis⁴^,5

¹ LPHE, Modeling and Simulations, Faculty of Science, Mohammed V University in Rabat, Rabat, Morocco
² Centre of Physics and Mathematics-CPM, Faculty of Science, Mohammed V University in Rabat, Rabat, Morocco
³ College of Physical and Chemical Sciences, Hassan II Academy of Sciences and Technology, Km 4, Avenue Mohammed VI, Rabat, Morocco
⁴ Peter Grünberg Institut and Institute of Advanced Simulation, Forschungszentrum Jülich & JARA, D-52428, Jülich, Germany
⁵ Faculty of Physics, University of Duisburg-Essen, 47053, Duisburg, Germany

^b lallabtissam.drissi@fsr.um5.ac.ma

Received: 28 March 2022
Accepted: 3 June 2022
Published online: 25 July 2022

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 semimetallic character. By tuning the spin–orbit coupling, we observe a significant change in the band structure, and the occurrence of band inversion along $Γ - X$ $\Gamma -X$ direction. The parity product at time-reversal invariant momentum points and the Wannier charge center calculations provide a topological index $Z_{2} = 1$ $Z_{2}=1$ on the $k_{j} = 0$ $k_{j}=0$ plane (with $j = 1, 2$ $$j=1,2$$ 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 $\bar{X}$ $\bar{X}$ point confirms our finding. The present work could inspire platforms for exploring novel topological states within the family of rare-earth monobismuthides.