Abstract
The atomic and electronic structure for a (12_10) prismatic stacking fault in GaN is calculated from first principles. The fault vector is 1/2[101_1]. Such a fault is believed to occur when GaN is grown on sapphire or SiC, and may originate when basal plane stacking faults fold onto the prism plane. We find that the boundary is heavily reconstructed, but that the atoms remain fourfold coordinated, with no wrong bonds or dangling bonds present. Despite the existence of distorted four-membered rings of bonds at the boundary, the fault does not induce deep states inside the gap. The calculated stacking fault energy is 72 meV/Å2.
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