A comparative ab-initio investigation of the physical properties of cubic Laves phase compounds XBi$_2$ (X = K, Rb)

Abstract

In this study, we looked into a number of physical properties of alkali-bismuth compounds KBi$_2$ and RbBi$_2$ in the cubic Laves phase using the density functional theory (DFT). The structural, elastic, anisotropy indices, hardness, thermo-physical parameters, electronic band structure, and optoelectronic properties have been explored. Most of the results presented in this work are novel in nature.