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

doi:10.1103/PhysRevB.73.104118

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 language	English (US)
Article number	104118
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	73
Issue number	10
DOIs	https://doi.org/10.1103/PhysRevB.73.104118
State	Published - 2006

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1103/PhysRevB.73.104118

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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.",

author = "Patil, {S. K.R.} and Khare, {S. V.} and Tuttle, {B. R.} and Bording, {J. K.} and S. Kodambaka",

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AU - Patil, S. K.R.

AU - Khare, S. V.

AU - Tuttle, B. R.

AU - Bording, J. K.

AU - Kodambaka, S.

PY - 2006

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N2 - 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.

AB - 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

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