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The energy difference per atom is defined as the total-energy difference divided by the number of atoms including wurtzitelike stacking sequence. In the present study, these numbers are 12 and 18 for the interfaces including one- and two-bilayer W segments, respectively.
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The energy difference per atom is defined as the total-energy difference divided by the number of atoms including wurtzitelike stacking sequence. In the present study, these numbers are 12 and 18 for the interfaces including one- and two-bilayer W segments, respectively.
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23
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35949006090
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For instance, the energy differences are 3.1 and 4.4 meV/atom for bulk ZnS and SiC, respectively, which exhibit polytypes. See, 10.1103/PhysRevB.46. 10086
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In order to calculate the activation energy, we use a constraint optimization in an (N-1) -dimensional space, where N is the ionic degree of freedom that is three times the number of atoms in the unit cell. See, 10.1103/PhysRevLett.81.5366;
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In order to calculate the activation energy, we use a constraint optimization in an (N-1) -dimensional space, where N is the ionic degree of freedom that is three times the number of atoms in the unit cell. See, S. Jeong and A. Oshiyama, Phys. Rev. Lett. 81, 5366 (1998) 10.1103/PhysRevLett.81.5366
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