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33646654059
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note
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In principle, diffusion in the two inequivalent horizontal channels of 4H-SiC could be different. However, we estimate the difference to be below 0.1 eV, and performed detailed calculations only for one case. The jump between the two types of channels is symmetric.
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0035934749
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30
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33646662066
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note
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To avoid divergence in lattice sums in supercells, a compensating jellium charge is applied in case of charged defects. To correct for the artificial interactions among the supercells, a multipole expansion has been suggested, which is dominated by the monopole term.
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31
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A. Gali, B. Aradi, D. Heringer, W. J. Choyke, R. P. Devaty, and S. Bai, Appl. Phys. Lett. 80, 237 (2002).
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