Abstract
We calculate the structural and electronic properties of 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 , respectively, both are in good agreement with experiment . 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 might suggest its potential application as hard conductors.
- Received 2 December 2005
DOI:https://doi.org/10.1103/PhysRevB.74.012102
©2006 American Physical Society