A Comprehensive Ab Initio Study of the Recently Synthesized Zintl Phase CsGaSb2 Structural, Dynamical Stability, Elastic and Thermodynamic Properties

Abstract

A comprehensive examination of the crystal structure, as well as elastic and thermal properties, of the recently created Zintl phase CsGaSb2 has been carried out using ab initio density functional theory pseudo-potential plane-wave calculations. All the provided facts presented are newly forecasted, with the exception of the structural properties under normal conditions. The calculated lattice parameters and interatomic bond lengths of the investigated material closely correspond to the actual values, indicating a high level of accuracy. Forecasts have been generated for the elastic parameters and related characteristics of both single-crystal and polycrystalline phases of CsGaSb2. The parameters encompassed in this list are elastic constants, shear modulus, bulk modulus, Poisson’s ratio, Young’s modulus, anisotropy indices, elastic wave velocities, Pugh’s criterion, and Debye temperature. The mechanical and dynamic stability of CsGaSb2 as well as its elastic anisotropy have been established. The temperature dependence of various macroscopic properties, including bulk modulus, unit cell volume, volumetric thermal expansion coefficient, isochoric and isobaric thermal capacities, Debye temperature, Grüneisen parameter, and entropy function, was evaluated at specific pressures using Debye’s quasi-harmonic approach in combination with ab initio calculations.