Ab initio calculations of the structural, elastic, electronic and optical properties of Cu3N as well as Cu3NLa and Cu3NCe compounds

Abstract In this work, accurate ab initio total-energy calculations were performed using the full-potential linearized augmented plane-wave (FP-LAPW) method to investigate the equilibrium structural, electronic, elastic and optical properties of doped and pristine Cu 3 N. The lattice parameters of Cu 3 NLa (4.299 A) and Cu 3 NCe (4.246 A) were found to be larger than that of Cu 3 N (3.834 A), indicating that the doped Cu 3 N was transformed from a semiconductor into a conductor. The results for the elastic constants revealed that Cu 3 N, Cu 3 NLa and Cu 3 NCe all possess stable mechanical properties, suggesting that they are promising candidates for electronic and optical device applications.