First principles study of structural, electronic and elastic properties of group IB metal nitrides TMNx (TM=Cu, Ag and Au: x=1, 2)

• Published in: Journal of alloys and compounds 2013-12, Vol.580, p.332-340
• Main Authors: Rajeswarapalanichamy, R., Priyanga, G. Sudha, Murugan, A., Santhosh, M., Cinthia, A. Jemmy, Kanagaprabha, S., Iyakutti, K.
• Format: Article
• Language: English
• Subjects: Ab-initio calculations; Accuracy; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Elastic constants; Elastic properties; Elasticity, elastic constants; Electron states; Electronic structure; Electronics; Exact sciences and technology; Gold; Mathematical analysis; Mechanical and acoustical properties; Mechanical and acoustical properties of condensed matter; Mechanical properties of solids; Methods of electronic structure calculations; Nitrides; Phase transformations; Physical properties of thin films, nonelectronic; Physics; Silver; Structural phase transition; Structure of solids and liquids; crystallography; Structure of specific crystalline solids; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2013.06.113

•Electronic, structural and elastic properties of group IB nitrides are investigated.•A pressure induced structural phase transition is predicted under high pressure.•Electronic structure reveals that these materials exhibit metallic behavior.•Computed elastic moduli obey traditional mechanical stability condition.•The Debye temperature values are computed for Group IB metal mono and di-nitrides. The structural, electronic and elastic properties of group IB transition metal nitrides (TMNx: TM=Cu, Ag, Au and x=1, 2) are investigated by first principles calculation using the Vienna ab initio simulation package. The lattice constants, cohesive energy, bulk modulus, band structures and the density of states are obtained. The calculated lattice parameters are in good agreement with the available results. The electronic structure reveals that these materials exhibit metallic behaviour. A pressure-induced structural phase transition from NaCl to CsCl phase in AgN at 6GPa, NaCl to ZB phase in AuN at 34.2GPa and ZB to NaCl phase in CuN at 36.2GPa is observed. In group IB metal di-nitrides, CaF2 to AlB2 phase transition is predicted. The computed elastic constants indicate that these nitrides are mechanically stable at ambient pressure. The calculated Debye temperature values are in good agreement with experimental and other theoretical results.