Abstract
The stability of Mg-incorporated GaN surfaces with semipolar (1011) orientation is investigated by performing first-principles pseudopotential calculations. Several Mg-incorporated surfaces, in which a single Mg atom is substituted for the topmost Ga atom, can be formed when the surfaces include step edges in the [0100] direction. This implies that on the stepped surfaces Mg atoms can be easily incorporated into electrically active substitutional lattice sites, leading to high hole concentrations. The calculated results provide a possible explanation for experimentally observed high hole concentrations in Mg-doped semipolar (1011) GaN on vicinal (100) MgAl2O4 substrates miscut in the <011> direction.
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