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

TL;DR

This paper uses density functional theory to investigate various physical properties of alkali-bismuth cubic Laves phase compounds KBi₂ and RbBi₂, providing novel insights into their structural, elastic, electronic, and optoelectronic characteristics.

Contribution

It offers a comprehensive ab-initio analysis of KBi₂ and RbBi₂, exploring properties not previously studied in detail.

Findings

Most results are novel and contribute new data.

Elastic and electronic properties indicate potential applications.

Thermo-physical parameters suggest stability and usability.

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.