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0346912373
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note
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2 converges within 0.1 eV/atom and 0.001 Å, respectively with the present cutoff energy.
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50
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51
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0347543160
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note
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10 is 1.0eV which is slightly larger than the GGA band gap (0.8eV). The cutoff energy of 8-Ry may not be enough for complete convergence on the band gap, but the total energies are not sensitive to the value of the band gap.
-
-
-
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53
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0346282197
-
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note
-
Calculations have been done with the GGA using a supercell containing 18 silicon planes in the 〈111〉 direction. We plot the total energy as a function of lattice dilation and find that the optimized lattice dilation is 4.9 Å.
-
-
-
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54
-
-
0004535147
-
-
and in ref. 34
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2 is slightly different from the observed one. We speculate this is due to the use of pseudopotential for H atoms or approximation for the exchange-correlation energy. A comparison among calculated frequencies by several approximations for the exchange-correlation energy is shown in Y. Okamoto, M. Saito and A. Oshiyama: Phys. Rev. B 58 (1998) 7701, and in ref. 34.
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59
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0346282195
-
-
note
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16 in the present calculations.
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-
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