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We have performed first-principles calculations of energetic stability and electronic structure of nickel adsorption and incorporation on a 2×2 reconstructed GaN(0001) surface. Our total energy results show that the most stable positions of a Ni adatom on the reconstructed 2×2-T 4 GaN(0001) surface are at the H3a0 and T 4 adsorption sites. We found that the Ni adatom diffusion energy...
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