Structural, mechanical, thermodynamic, electronic and optical characteristics of LaPtBi half-Heusler compound from first principles analyses

Abstract

The first-principles based density functional theory was used to investigate the structural, mechanical, thermodynamic, electronic and optical characteristics of LaPtBi half-Heusler. The calculated crystal parameters showed good agreement with available theoretical and experimental data. Electronic band structure and density of states confirmed semimetallic behavior of the compound under study. The elastic and mechanical properties have been investigated in detail for the first time. Single crystal elastic constants satisfy Born criteria which confirms mechanical stability of LaPtBi. The optical characteristics including absorption, dielectric function, loss function, reflectivity, conductivity and refractive index were analyzed and discussed broadly, first-ever.