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- W2059016502 abstract "Based on first principles quantum mechanics (DFT/GGA with pseudopotentials) calculations, we propose a new mechanism for monovacancy annihilation and single missing dimer creation. Our study shows that an isolated monovacancy can exist fairly stable, rather than liberating the remaining atom of the `defect' dimer readily. The liberation barrier is calculated to be 1.3 eV. However, the monovacancy can diffuse rapidly along a dimer row by overcoming a barrier of 0.3 eV, leading to vacancy–vacancy pairing at elevated temperatures. These results suggest that the vacancy–vacancy pairing may play a major role in creating a single missing-dimer vacancy (which is ≈1.8 eV more stable than two isolated monovacancies). We also present the pathways and barriers of (i) the remaining atom hopping between the buckled-up and down site of the `defect' dimer and (ii) the vacancy diffusion into the subsurface layer." @default.
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- W2059016502 date "2004-04-01" @default.
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- W2059016502 title "Mechanisms of monovacancy annihilation and type-A defect creation on Si(001)–2×1" @default.
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- W2059016502 doi "https://doi.org/10.1016/j.susc.2004.02.028" @default.
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