A hard metallic material: Osmium Diboride

Details A hard metallic material: Osmium Diboride A hard metallic material: Osmium Diboride

2005-08-22

arxiv.org/abs/cond-mat/0508506v3

Phys. Rev. B 74, 012102 (2006)

Physics

Condensed Matter

Materials Science

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Scientific paper

10.1103/PhysRevB.74.012102

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.

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