Thermodynamic and electronic study of Ga1 − xMnxN films. A theoretical study

► The thermodynamic stability associated with the equilibrium shape of wutrzite GaN nanowires was determined using periodic slab calculations based on density functional theory at the B3LYP level. ► The (101¯0) and (112¯0) GaN surfaces are the most thermodynamically stable surfaces, the energy of the former being slightly smaller than that of the latter. ► Doping with Mn further decreases the surface energy of (101¯0) and (112¯0) facets. Mn doping is also responsible for decreases in the band gap energy. ► The magnetic moments associated with Mn were observed to increase as the ion positions moved closer to the surfaces.