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

被引：185

作者：

Patil, SKR

Khare, SV ^{[1
]}

Tuttle, BR

Bording, JK

Kodambaka, S

机构：

[1] Univ Toledo, Dept Mech Engn, Toledo, OH 43606 USA

[2] Univ Toledo, Dept Phys & Astron, Toledo, OH 43606 USA

[3] Penn State Univ, Behrend Coll, Sch Sci, Erie, PA 16513 USA

[4] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA

[5] TJ Watson Res Ctr, IBM Res Div, Yorktown Hts, NY 10598 USA

来源：

PHYSICAL REVIEW B | 2006年 / 73卷 / 10期

关键词：

D O I：

10.1103/PhysRevB.73.104118

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页数：8

共 35 条

[1] CALCULATED ELASTIC-CONSTANTS AND STRUCTURAL-PROPERTIES OF MO AND MOSI2 [J].