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

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 Cu₃N. The lattice parameters of Cu₃NLa (4.299 Å) and Cu₃NCe (4.246 Å) were found to be larger than that of Cu₃N (3.834 Å), indicating that the doped Cu₃N was transformed from a semiconductor into a conductor. The results for the elastic constants revealed that Cu₃N, Cu₃NLa and Cu₃NCe all possess stable mechanical properties, suggesting that they are promising candidates for electronic and optical device applications.