Stability and electronic structure of intrinsic and intercalated copper nitride alloys

作者：Guadalupe Moreno Armenta Ma; Soto Gerardo

来源：Solid State Sciences, 2008, 10(5): 573-579.

DOI：10.1016/j.solidstatesciences.2007.10.003

• transition metal nitrides
• copper nitride
• ab initio
• interstitial alloys
• DFT

Motivated by the inconsistency in physical properties of copper nitride and its possible applications in the optoelectronic industry, we have performed accurate ab initio total energy calculations. Using the full-potential linearized augmented plane wave (FP-LAPW) method, we investigated the structural and electronic properties of bulk copper nitride over a wide range of nitrogen concentrations. The N atom, was gradually incorporated into copper matrix with and without copper vacancies, and with the vacancies filled with a transition metal. The ground state properties like equilibrium lattice constants, bulk moduli, densities of states, and formation energies are determined for each of the calculated alloys. We found the more stable structures to be Cu3N (anti-ReO3 type cell), Cu8N1 and Cu8N2 (Cu4N). Furthermore, the formation energies for nitrogen-rich compositions make them thermodynamically improbable. The filling of metal vacancies modifies the electronic structure of copper nitride, turning it into a metal.

• 出版日期2008-5