Mechanical stability of possible structures of PtN investigated using first-principles calculations

S. K.R. Patil, S. V. Khare, B. R. Tuttle, J. K. Bording, S. Kodambaka

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Abstract

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 languageEnglish (US)
Article number104118
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume73
Issue number10
DOIs
StatePublished - Apr 7 2006

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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