Regular Article - Solid State and Materials
Electronic and topological properties in heavy-element based Heusler compounds XRuPb (X=Sc,Y,La): first-principle method
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
Accepted: 15 June 2021
Published online: 30 June 2021
In this paper, we study the feasibility of converting Heusler compounds XRuPb (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 HgCuTi-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 and 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.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2021