Theoretical study of Ni adsorption on the GaN(0 0 0 1) surface

First-principles pseudo-potential calculations within density-functional theory framework are performed in order to study the structural and electronic properties of nickel adsorption and diffusion on a GaN(0 0 0 1)-2×2 surface. The adsorption energies and potential energy surfaces are investigated for a Ni adatom on the Ga-terminated (0 0 0 1) surface of GaN. This surface is also used to study the effect of the nickel surface coverage. The results show that the most stable positions of a Ni adatom on GaN(0 0 0 1) are at the H3 sites and T4 sites, for low and high Ni coverage respectively. In addition, confirming previous experimental results, we have found that the growth of Ni monolayers on the GaN(0 0 0 1) surface is possible.