Magnesium adsorption and incorporation in InN (0 0 0 1) and (0001¯) surfaces: A first-principles study

In the case of In-polarity, Mg impurities start to penetrate in the subsurface region as the Mg coverage increases. In the contracted In bilayer case, Mg incorporation in the InN is significantly enhanced. Furthermore, we found that the presence of Mg close to the (0001¯) InN surface does not alter significantly the local structure, contrary to the In-polarity case in which a flattening of the bilayers is observed at the highest Mg coverage that may lead to the formation of basal inversion domain boundaries.