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

TL;DR

This study uses first-principles calculations to analyze various polymorphs of RuN, identifying the zinc blende structure as the most stable and examining its elastic and electronic properties.

Contribution

It provides a comprehensive first-principles comparison of six RuN polymorphs, highlighting the stability of the zinc blende structure over others.

Findings

ZB-RuN is the most stable polymorph.

ZB-RuN has distinct elastic properties.

Electronic properties of ZB-RuN are characterized.

Abstract

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.