Ab initio calculations of the structural, elastic, electronic and optical properties of Cu3NM compounds doped with M=Sc, Y and La

Based on the full-potential linearized augmented plane wave (FP-LAPW) method, we report a systematic study on structural, electronic, elastic and optical properties of Cu3NM compounds doped with M=Sc (3d atom), Y (4d atom) and La (rare earth atom). The band structures as well as DOS show that doping turns Cu3N from semiconductor to conductor. The anti-ReO3 type Cu3N and Cu3NM doped with M=Sc, Y and La are mechanically stable and the doped samples are classified as ductile materials.