Abstract
Extended X-ray absorption fine structure measurements show that Er defects in O-poor Si closely resemble bulk Er 3Si 5 with long Er–Si bonds, while in GaN, regardless of O content, Er substitutes for Ga sites as point defects with unusually short Er–N bonds. The structure and energetics of these two systems were examined in a series of density functional theory calculations. The detailed findings and excellent agreement with the data provide new insight into the origin of this very different Er-doping behavior.
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