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

arXiv:cond-mat/0610729 · doi:10.1103/PhysRevB.74.125118

Abstract

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, OsN and OsO are mechanically stable. In particular OsN has the highest bulk modulus of 360.7 GPa. Both the band structure and density of states show that the new phase of OsN 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.

Phys. Rev. B 74,125118 (2006)

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