Stability, structural, elastic and electronic properties of RuN polymorphs from first-principles calculations

被引：7
|
作者：
Bannikov, V. V. [1 ]
Shein, I. R. [1 ]
Ivanovskii, A. L. [1 ]
机构：
[1] Russian Acad Sci, Inst Solid State Chem, Ural Branch, Ekaterinburg 620990, Russia
来源：
SOLID STATE COMMUNICATIONS | 2010年 / 150卷 / 19-20期
关键词：
Crystal structure and symmetry; Electronic band structure; Mechanical properties; MECHANICAL-PROPERTIES;
D O I：
10.1016/j.ssc.2010.02.020
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
First-principles FLAPW-GGA calculations for six possible polymorphs of ruthenium mononitride RuN indicate that the most stable structure is that of zinc blende rather than the rock salt structure recently reported for synthesized RuN samples. The elastic, electronic properties and the features of chemical bonds of zinc-blende RuN polymorph were investigated and discussed in detail. (C) 2010 Elsevier Ltd. All rights reserved.
引用
收藏
页码：953 / 956
页数：4
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