Ab-initio study of mechanical and thermoelectric properties of topological semimetal: LaAuPb

Abstract

Abstract Heusler compounds are a tuneable class of material with a cubic crystal structure that can serve as a platform to study the topological phase of a material. These materials have numerous technological and scientific applications. So, in the present work, the mechanical, thermodynamical, and thermoelectric properties of LaAuPb in the topological phase have been reported by using density functional theory and Boltzmann transport theory. LaAuPb is mechanically stable, and the Poisson ratio reveals its ductile nature. The specific heat of the proposed compound at room temperature is 73.94 J K−1 mol−1 at constant volume. Debye’s temperature is estimated to be 188.64 K. Moreover, the lattice thermal conductivity of the compound is 14.64 W mK−1 and 3.66 W mK−1 at 300 K and 1200 K, respectively. The good thermoelectric response of LaAuPb can be confirmed by its high value of the figure of merit (0.46) at 1200 K. Hence, it is a potential material for thermoelectric applications. This work will help future researchers to better understand the stability, nature, and behavior of LaAuPb in material fabrication.