Structural and electronic properties ofOsB2: A hard metallic material

Abstract

We calculate the structural and electronic properties of $\mathrm{Os}{\mathrm{B}}_2$ using density functional theory with or without taking into account the spin-orbit (SO) interaction. Our results show that the bulk modulus with and without SO interactions are 364 and $365\mathrm{GPa}$, respectively, both are in good agreement with experiment $(365–395\mathrm{GPa})$. 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 $\mathrm{Os}{\mathrm{B}}_2$ might suggest its potential application as hard conductors.