Structure of GaAs(1̅ 1̅ 1̅ ) under Ga-rich conditions: A √19×√19 reconstruction model

概要

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A GaAs(1̅ 1̅ 1̅ ) √19×√19 reconstruction model that is almost consistent with the electron-counting (EC) rule was developed. This model differs from earlier hexagonal-ring models by three As atoms surrounding the ring and an As atom filling its center. First-principles calculations found that the model is more stable than the earlier non-EC models and is consistent with the hexagonal-ring patterns observed by scanning-tunneling microscopy. The applicability of the EC rule was thus reconfirmed. The stacking fault energy of the reconstruction was also calculated and found to be much higher than that of the 2×2 reconstruction. The Ga-rich conditions that stabilize the √19×√19 reconstruction are therefore expected to suppress stacking faults in GaAs.