Abstract
We report a systematic and comprehensive investigation of reconstructions of semipolar GaN(1011) and InN(1011) surfaces by first-principles total-energy calculations. The surface formation energy indicates that there are several reconstructions depending on the growth conditions: The 1×2 surface consisting of a single Ga–Ga dimer and Ga vacancies is stable under N-rich conditions, whereas metallic reconstructions are favorable under Ga-rich (In-rich) conditions. We also characterize atomic structures of semipolar surfaces under realistic growth conditions using surface phase diagrams. For InN, the analysis of density of states predicts charge accumulations on semipolar surfaces.
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