Electronic, mechanical, dynamical, thermodynamic and thermoelectric study of ScNiSb Heusler-like alloy: planewave density functional theory approach

Abstract

We apply First-Principles Density Functional Theory and Boltzmann’s transport theory to study the electronic structure and transport properties of ScNiSb Alloy. We also calculated the mechanical and thermodynamic properties, as well as other quantities such as Lame constants, Kleinman parameter, and micro-hardness. The half-Heusler nature of the compound is revealed in the ground-state electronic structure calculations, which yield an energy bandgap of 0.27 eV. The mechanical stability of ScNiSb was verified by subjecting the calculated elastic constants to the conditions for elasticity in a cubic crystal. From the computed transport properties, we found highly significant effects in the region of n-type carrier concentration. However, the p-type half-Heusler-like compound is structurally and mechanically stable. The compound has a maximum power factor [PF (= S2σ/τ)] of 7.8 × 1011 µW/cmK2s at 800 K. Our calculated Figure of merit and lattice thermal conductivity revealed that ScNiSb is a suitable candidate for power generation.