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

•Doped atoms lead to a volume expansion or shrinkage.•The lattice constant of Mn-doped Cu3N is marginal value.•All of the doped Cu3N turn to be conductor.•Transition metal-3d electrons states are hybridized by Cu-3d electrons.

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.

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