Abstract:
We have studied the structural and electronic properties of bulk copper nitride by performing first principles total energy calculations using the full-potential linearized augmented plane wave (FP-LAPW) method. In our study we have considered two types of cells: the ideal cubic anti-ReO3 structure corresponding to Cu3N, and a unit cell with an extra Cu atom at the center of the cube. In the first case, our calculated lattice parameter a = 3.82 Angstrom is in excellent agreement with the experimental value a = 3.807 Angstrom. The structure is semiconductor with a small indirect band-gap. The increasing of the lattice parameter results in larger band-gaps. An addition of an extra Cu atom at the center of the cell results in a slightly larger lattice parameter a = 3.88 Angstrom, and the structure becomes fully metallic. Our calculated value is similar to the experimental lattice parameter corresponding to a metallic copper nitride film. (C) 2003 Elsevier SAS. All rights reserved.