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24
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85034482946
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note
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In all calculations Γ point sampling for Brillouin zone integration have been used. We have carried out the geometry optimization until remaining forces acting on atoms become less than 0.002 Ry/Å.
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25
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85034470049
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note
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n (n = 20, 24, 28 ∼ 33), which is not stable from the calculations without relaxation, becomes stable due to the large relaxation energy.
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26
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85034475950
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note
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We have performed the TBCG calculations for only two in-equivalent configurations. Thus we are unable to eliminate other possible configurations in which the energy gain caused by lattice relaxation overcome the energy cost to generate dangling bonds.
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