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

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

Research output: Contribution to journalArticle

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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

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Mechanical stability
Platinum
Nitrides
nitrides
platinum
Electronic density of states
halites
bulk modulus
Vacancies
Zinc
Energy gap
Nitrogen
hardness
Salts
zinc
Crystal structure
Elastic moduli
Hardness
Rocks
nitrogen

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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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.",
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Mechanical stability of possible structures of PtN investigated using first-principles calculations. / Patil, S. K.R.; Khare, S. V.; Tuttle, Blair Richard; Bording, J. K.; Kodambaka, S.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 73, No. 10, 104118, 07.04.2006.

Research output: Contribution to journalArticle

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