First principles study on the influence of electronic configuration of M on Cu₃NM: M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni

To investigate the structural and electronic properties of the transition metal-doped copper nitride (Cu₃N), we performed ab initio total energy calculations using the full-potential linearized augmented plane wave (FP-LAPW) method to obtain the equilibrium structural parameters, elastic constants, bulk modulus, density of states and band structure of Cu₃NM compounds with M=Sc, Ti, V, Cr, Mn, Fe, Co and Ni. In this paper, we used the same structure of anti-ReO₃ type cell of Cu₃N, but with the extra transition metal atom at the vacant site of the cell. In particular, our calculations found that the electron configuration of doped atoms in 3d orbit have a big influence on the Cu₃NM system. Transition metal atom-doped Cu₃N unit cell with an extra M atom at the center of the cube lead to the volume expansion and then shrink with the increase of the atomic number of doped atoms. All the compounds are mechanical stable and they should be classified as brittle materials.