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- W2061820030 abstract "We report in detail the results of our first-principles investigations of Si adsorption on GaN(0001) surfaces which were briefly presented in an earlier publication [Appl. Phys. Lett. 80, 2008 (2002)]. We employ density-functional theory within the local-density approximation to investigate Si adsorption on GaN(0001) surfaces with $(1ifmmodetimeselsetexttimesfi{}1)$, $(2ifmmodetimeselsetexttimesfi{}2)$, and $(sqrt{3}ifmmodetimeselsetexttimesfi{}sqrt{3})R30ifmmode^circelsetextdegreefi{}$ reconstructions. We find that adsorption at subsurface sites is energetically favorable compared to adsorption on the top layers. In particular, we find that under Ga-rich conditions a Ga bilayer is formed on the top of a Ga-terminated surface with Si incorporated underneath. Under such conditions Si does not affect the GaN surface morphology. Under both N-rich and Si-rich conditions, an N-terminated structure with Si in the second layer is preferred, leading to rough surfaces." @default.
- W2061820030 created "2016-06-24" @default.
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- W2061820030 date "2006-05-09" @default.
- W2061820030 modified "2023-10-14" @default.
- W2061820030 title "Understanding Si adsorption on GaN(0001) surfaces using first-principles calculations" @default.
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- W2061820030 doi "https://doi.org/10.1103/physrevb.73.205314" @default.
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