Potential super-hard Osmium di-nitride with fluorite structure: First-principles calculations

Details Potential super-hard Osmium di-nitride with fluorite structure: First-principles calculations Potential super-hard Osmium di-nitride with fluorite structure: First-principles calculations

2006-10-26

arxiv.org/abs/cond-mat/0610729v1

Physics

Condensed Matter

Materials Science

Phys. Rev. B 74,125118 (2006)

Scientific paper

10.1103/PhysRevB.74.125118

We have performed systematic first-principles calculations on di-carbide, -nitride, -oxide and -boride of platinum and osmium with the fluorite structure. It is found that only PtN$_{2}$, OsN$_{2}$ and OsO$_{2}$ are mechanically stable. In particular OsN$_{2}$ has the highest bulk modulus of 360.7 GPa. Both the band structure and density of states show that the new phase of OsN$_{2}$ is metallic. The high bulk modulus is owing to the strong covalent bonding between Os 5\textit{d} and N 2\textit{p} states and the dense packed fluorite structure.

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