Eur. Phys. J. B (2021) 94: 135
https://doi.org/10.1140/epjb/s10051-021-00141-8

Regular Article - Solid State and Materials

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

¹ Laboratoire de Physique des Matériaux et des Fluides LPMF, Université des Sciences et de la Technologie d’Oran, USTO-MB, BP 1505, Oran El Mnaouer, Bir El Djir, Algeria
² LPMF, USTO-MB, Bir El Djir, Algeria

^c mokhtar.elchikh@univ-usto.dz, m.elchikh@gmail.com

Received: 12 January 2021
Accepted: 15 June 2021
Published online: 30 June 2021

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 ${\Gamma }_6$ and ${\Gamma }_8$ 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.