Initial stages of the adsorption of Sc and ScN thin films on GaN(0Â 0Â 0Â 1): First principles calculations

► Studies of the initial stages in the formation of Sc and ScN structures on GaN. ► In the adsorption of Sc on the GaN the T4 site is the most stable geometry. ► When a Sc replaces a Ga of the first monolayer the displaced Ga occupies a T4 site. ► For a full monolayer of Sc there is formation of ScN in the wurtzite phase.