On the interplay of thermodynamic and structural properties of LiZn-based half-Heusler alloys

Abstract

The half-Heusler LiZnX (X = As, P, and Sb) alloys have gained a significant attention due to their exceptional thermoelectric and magnetic properties, making them a promising material for various applications. In this study, we employ density functional theory to investigate the data on structural and thermodynamics properties of the LiZnX (X = As, P, and Sb) half-Heusler alloys. First-principles calculations as implemented in quantum Espresso simulation software were used. We observed that LiZnX (X = As, P, and Sb) will be easily compressed due to the small value of its bulk modulus. We obtained that the structure is stable and corresponds a half-Heusler crystal one. The Debye model correctly predicts the observed low-temperature dependence of heat capacity, which is proportional to the Debye T3 law. At room temperature, Debye specific heat Cv = 70 J / (K⋅N⋅mol).