DFT based comparative analysis of physical properties of binary metallic diborides XB$_2$ (X = Cr, Mo and W)

TL;DR

This study uses density functional theory to analyze and compare the structural, mechanical, electronic, optical, and thermophysical properties of CrB2, MoB2, and WB2 binary metallic diborides, revealing new insights into their physical characteristics.

Contribution

It provides a comprehensive first-principles analysis of multiple physical properties of XB2 diborides, including properties examined for the first time.

Findings

Direction-dependent mechanical properties identified.

Optical properties characterized for the first time.

Thermo-mechanical properties analyzed in detail.

Abstract

Transition-metal borides (TMBs) have long attracted attention of the researchers because of their unique mechanical and electrical properties including superconductivity. We have explored the structural, mechanical, electronic, optical, and some thermophysical properties of XB$_2$ (X = Cr, Mo and W) binary metallic diborides in detail employing density functional theory based first-principles method. Many of the physical properties, including direction-dependent mechanical properties, optical properties, and thermo-mechanical properties are being investigated for the first time.