First principles study of anti-ReO₃ type Cu₃N and Sc-doped Cu₃N on structural, elastic and electronic properties

To investigate the structural, elastic and electronic properties of anti-ReO₃ type copper nitride (Cu₃N) and Sc-doped copper nitride, we have performed first principles total energy calculations to obtain the equilibrium structural parameters, elastic constants, bulk modulus, density of states (DOS) and band structure of these two materials using the full-potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). Our results indicate that the lattice constant for Sc-doped Cu₃N is larger than that for Cu₃N. Additionally, DOS and band structures show that Sc atom doping turns Cu₃N from semiconductor to conductor due to the filling of Sc atoms in vacancies. The calculated values of elastic constants indicate that anti-ReO₃ type Cu₃N and Sc-doped Cu₃N are mechanical stable.