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First-principle study on GaN epitaxy on lattice-matched substrates
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13.To check the accuracy, we have performed the more accurate calculation with 36 Ry cutoff and points sampling. The changes in the lattice constants, bulk moduli and band gaps are smaller than 1%.
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18.In the present systems, there is an additional complexity to calculate SBH due to the presence of the uniform electric field caused by the inequivalence among A-, B-, and C-type interface structures, and to the presence of spontaneous piezoelectric polarization [S. Picozzi, G. Profeta, A. Continenza, S. Massidda, and A. J. Freeman, Phys. Rev. B 65, 165316 (2002);
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18.To overcome this difficulty, we followed the procedure of S. Picozzi, G. Profeta, A. Continenza, S. Massidda, and A. J. Freeman, Phys. Rev. B 65, 165316 (2002).
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