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

Bannikov VV; Shein IR; Ivanovskii AL

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

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

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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.

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来源
《Solid State Communications》 |2010年第20期|953-956|共4页
作者
Bannikov VV; Shein IR; Ivanovskii AL;
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作者单位

Russian Acad Sci, Inst Solid State Chem, Ural Branch, Ekaterinburg 620990, Russia.;

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正文语种英语
中图分类固体物理学;
关键词
Crystal structure and symmetry; Electronic band structure; Mechanical properties;

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

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