正交晶系
材料科学
氮化物
从头算
相(物质)
凝聚态物理
电子结构
带隙
金属
晶体结构
结晶学
纳米技术
物理
化学
冶金
光电子学
量子力学
图层(电子)
作者
Shilpee Patil,S. V. Khare,Blair Tuttle,J. K. Bording,Suneel Kodambaka
出处
期刊:Physical Review B
[American Physical Society]
日期:2006-03-30
卷期号:73 (10)
被引量:179
标识
DOI:10.1103/physrevb.73.104118
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 $B=284\phantom{\rule{0.3em}{0ex}}\mathrm{GPa}$. 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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