A hard metallic material: Osmium Diboride

TL;DR

This study uses density functional theory to analyze the structural and electronic properties of OsB2, revealing its covalent bonding and metallic hardness, which suggest potential as a hard conductor.

Contribution

First detailed computational analysis of OsB2's properties, highlighting covalent bonding and potential applications as a hard conductor.

Findings

Bulk modulus closely matches experimental data

Evidence of covalent Os-B bonding

OsB2 exhibits good metallicity and hardness

Abstract

We calculate the structural and electronic properties of OsB2 using density functional theory with or without taking into account spin-orbit (SO) interaction. Our results show that the bulk modulus with and without SO interaction are 364 and 365 Gpa respectively, both are in good agreement with experiment (365-395 Gpa). The evidence of covalent bonding of Os-B, which plays an important role to form a hard material, is indicated both in charge density, atoms in molecules analysis, and density of states analysis. The good metallicity and hardness of OsB2 might suggest its potential application as hard conductors.