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Electronic and topological properties in heavy-element based Heusler compounds X\(_2\)RuPb (X=Sc,Y,La): first-principle method

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Abstract

In this paper, we study the feasibility of converting Heusler compounds X\(_2\)RuPb (X=Sc, Y, La) into three dimensional topological insulators. We perform first-principle calculations based on the full-potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT) using the general gradient approximation for the exchange and correlation potential (GGA-PBE). We investigate the topological insulator behavior of our compounds in the Hg\(_2\)CuTi-type Heusler structure in terms of the electronic band inversion mechanism tuned by the spin-orbit coupling and by applying a hydrostatic strain along with a uni-axial strain which inverts the band order between \(\varGamma _6\) and \(\varGamma _8\) bands: we realized a topological phase transition from a trivial semiconductor to nontrivial topological insulator. Then, we discuss the effects of these various strains on the topology band as well as on the real and imaginary parts of the dielectric function and related optical constants.

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Data Availability Statement

This manuscript has no associated data or the data will not be deposited. [Authors’ comment: All our numerical results (our data) have been presented as graphical or table results.]

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Acknowledgements

We are grateful to anonymous reviewer for his precious comment on our work. Part of the calculations were conducted on ENPO UCI Al-Farabi Supercomputer.

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Authors and Affiliations

  1. Laboratoire de Physique des Matériaux et des Fluides LPMF, Université des Sciences et de la Technologie d’Oran, USTO-MB, Oran El Mnaouer, BP 1505, Bir El Djir, Algeria

    Y. Lakred

  2. LPMF, USTO-MB, Bir El Djir, Algeria

    S. Bahlouli & M. Elchikh

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  1. Y. Lakred
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  2. S. Bahlouli
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  3. M. Elchikh
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All the authors were involved in the preparation of the manuscript. All the authors have read and approved the final manuscript.

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Correspondence to M. Elchikh.

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Lakred, Y., Bahlouli, S. & Elchikh, M. Electronic and topological properties in heavy-element based Heusler compounds X\(_2\)RuPb (X=Sc,Y,La): first-principle method. Eur. Phys. J. B 94, 135 (2021). https://doi.org/10.1140/epjb/s10051-021-00141-8

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