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

Autor:	Bannikov, V. V., Shein, I. R., Ivanovskii, A. L.
Rok vydání:	2010
Předmět:	Condensed Matter - Materials Science
Druh dokumentu:	Working Paper
DOI:	10.1016/j.ssc.2010.02.020
Popis:	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. Comment: 7 pages, 2 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1001.3530 Zobrazit plný text záznamu View this record from Arxiv