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

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

2010-01-20

arxiv.org/abs/1001.3530v1

Physics

Condensed Matter

Materials Science

7 pages, 2 figures

Scientific paper

First-principles calculations through a FLAPW-GGA method for six possible polymorphs of ruthenium mononitride RuN with various atomic coordination numbers CNs: cubic zinc blende (ZB) and cooperite PtS-like structures with CNs = 4; cubic rock-salt (RS), hexagonal WC-like and NiAs-like structures with CNs = 6 and cubic CsCl-like structure with CN = 8 indicate that the most stable is ZB structure, which is much more preferable for RuN than the recently reported RS structure for synthesized RuN samples. The elastic and electronic properties of ZB-RuN were investigated and discussed in comparison with those for RS-RuN polymorph.

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