Investigation of structural stability and electronic properties of CuN, AgN and AuN by first principles calculations

Abstract

First-principles density-functional theory calculations using the full-potential (linearized) augmented plane waves plus local orbitals (FP-L/APW + lo) method within the local-density approximation (LDA) and the generalized gradient approximation (GGA) have been performed. We investigate the structural stability, bulk electronic and physical properties of a series of noble metal nitrides: CuN, AgN, and AuN. We analyze the structural properties of these noble nitrides in order to extract the more stable structure. The analysis of electronic properties, is achieved by the calculation of the band structures, the densities (total and partial) of states, which show a metallic nature. The bonding is studied by the calculation of the charge density contours in zincblende and rocksalt structures. It shows a covalent-like character because of the hybridization between the nitrogen and noble metal states, added to a some ionic and metallic characters due to the electron transfer from the noble metal atoms to N atoms.