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

✍ Scribed by V.V. Bannikov; I.R. Shein; A.L. Ivanovskii

• Publisher: Elsevier Science
• Year: 2010
• Tongue: English
• Weight: 576 KB
• Volume: 150
• Category: Article
• ISSN: 0038-1098
• DOI: 10.1016/j.ssc.2010.02.020

✦ Synopsis

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.