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Self-consistent periodic density functional theory calculations are used to investigate the role of scandium (Sc) impurity atoms during GaN growth. Adsorption and diffusion of Sc atoms on GaN(0001)-2×2 surface is examined and it is shown that Sc atoms preferentially adsorb at the T 4 sites at low and high coverages (from 1/4 up to 1 monolayer). It is also found that N atoms are relatively...
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