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6
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15744396277
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note
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We expect that the results obtained for C diffusion on the √3 X √3 β-SiC(111) surface can be generalized to the hexagonal polytypes because the √3 X √3 reconstruction is a stable phase not only for the 3C-SiC(111) but also for the 4H- and 6H-SiC(0001) surfaces.
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9
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15744400672
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note
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We used the FPMD (Ref. 14) code which is based on a Car-Parrinello alogorithm to optimize both the electronic and the ionic degrees of freedom (atomic positions and electronic wave functions). We consider the relaxation procedure converged and the ground state configuration attained when the forces acting on the atoms are smaller than 0.001 hartree/bohr.
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20
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15744375998
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note
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C is the energy of the isolated C atom.
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21
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15744388671
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note
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Since our goal was to calculate the diffusion energy barriers, we stopped the NEB procedure when the highest energy image along the path was converged to the PES saddle point. Being the activation barrier defined only by the energy of the transition state and that of the initial state (one path endpoint), it was not necessary for our purpose to rigorously converge the whole path to the MEP.
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22
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15744374746
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note
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a at T4 sites, is unstable.
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