We report an ab initio study of the mechanical stability of platinum nitride (PtN), in four different crystal structures, the rock salt (rs-PtN), zinc-blende (zb-PtN), cooperite, and a face-centered orthorhombic phase. Of these phases only the rs-PtN phase is found to be stable and has the highest bulk modulus B=284 GPa. Its electronic density of states shows no band gap making it metallic. The zb-PtN phase does not stabilize or harden by the nitrogen vacancies investigated in this study. Therefore, the experimental observation of super hardness in PtN remains a puzzle.
|Original language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - 2006|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics