Abstract
We have performed systematic first-principles calculations on dicarbide, -nitride, -oxide, and -boride of platinum and osmium with the fluorite structure. It is found that only , , and are mechanically stable. In particular, has the highest bulk modulus of . Both the band structure and density of states show that the new phase of is metallic. The high bulk modulus is owing to the strong covalent bonding between Os and N states and the dense packed fluorite structure. In addition, the total-energy calculation for pyrite structure has also been performed, which indicates its mechanical and energetic stability but much lower bulk modulus compared to the fluorite structure.
- Received 14 November 2005
DOI:https://doi.org/10.1103/PhysRevB.74.125118
©2006 American Physical Society