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.