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We have obtained a value of 4.444 eV/atom for bulk Si.
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note
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According to Ref. [29], a numerical uncertainty of a few meV per dimer is to be expected for the Si(100) surface DFT calculations. Our conclusion is then that given the numerical convergency attained in our calculations, the 3 meV/atom difference is significative. The GGA of Ref, [24] used in the present calculations gives correct geometries and accurate total energies for surfaces. In particular, recent studies of Si(100) show that the typical approximations of DFT give correct results in surface reconstruction and geometries (see Ref. [30]). Hence, the reconstructions presented here are probably within a few percent of the actual bond distances and angles. The metallicity of different Si surface reconstructions is reproduced by DFT calculations. Indeed, the metallic character of a given surface reconstruction has been used to predict and analyze the actual surface reconstructions of semiconductors; see, for example, Ref. [31].
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See, for instance, N.L. Allan et al., Phys. Chem. Chem. Phys. 2, 1099 (2000); this approximation has shown an excellent agreement with more accurate methods of free energy calculation [M. de Koning et al., Phys. Rev. Lett. 83, 3973 (1999)] up to 500 K [M. Kaczmarski et al., Phys. Rev. B, 69, 214105 (2004)].
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18144391431
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note
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0 is the equilibrium radius of the SiNW and R is the radius at strain ε.
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