期刊
PHYSICAL REVIEW B
卷 62, 期 15, 页码 9903-9906出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.62.9903
关键词
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Electronic and structural properties of a self-interstitial defect in Ge are studied through first-principles calculations. As in Si, the lowest-energy configuration is the [110] dumbbell. However, the defect in Ce seems to involve four rather than just two atoms, and we propose to call it a kite defect. The formation energy for the interstitial at a hexagonal site is significantly higher in Ce when compared to Si, which may help to explain why in Ge only the vacancy contributes to self-diffusion. An interpretation of recent perturbed angular correlation spectroscopy results is also presented.
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