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2
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0001671053
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M. Sabisch et al., Phys. Rev. B Vol. 51 (1995) p.13367;
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8
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F. Gao et al., Phys. Rev. B Vol. 64 (2001) p. 5208;
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0001565114
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L. Torpo et al., Phys. Rev. B Vol. 57 (1998) p.6243;
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13
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0001582347
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C. Wang et al, Phys. Rev. B Vol. 38 (1988) p.12752;
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Wang, C.1
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23
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0002935932
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For SiC(0001) surfaces we used the FPMD code (C. Cavazzoni and G.L. Chiarotti, Comput. Phys. Commun. 123 (1999) p.56)
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For SiC(0001) surfaces we used the FPMD code (C. Cavazzoni and G.L. Chiarotti, Comput. Phys. Commun. Vol. 123 (1999) p.56)
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-
-
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24
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33645426115
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and Troullier-Martins pseudopotentials (N. Troullier and J.L. Martins, Phys. Rev. B 43 (1991) p. 1993),
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and Troullier-Martins pseudopotentials (N. Troullier and J.L. Martins, Phys. Rev. B Vol. 43 (1991) p. 1993),
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-
-
-
25
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5844306937
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-
with a cutoff of 50 Ry. For the other systems described, we used the programs BASIC96 and JEEP (G. Galli and F. Gygi), with pseudopotentials derived according to D. Hamann, Phys. Rev. B 40 (1989) p.2980. Buried interfaces are treated in the LDA approximation, with a cutoff of 40 Ry, while the interaction with water requires a cutoff of 80 Ry.
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with a cutoff of 50 Ry. For the other systems described, we used the programs BASIC96 and JEEP (G. Galli and F. Gygi), with pseudopotentials derived according to D. Hamann, Phys. Rev. B Vol. 40 (1989) p.2980. Buried interfaces are treated in the LDA approximation, with a cutoff of 40 Ry, while the interaction with water requires a cutoff of 80 Ry.
-
-
-
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26
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0002766042
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For a review, see, e.g, Edited by M.P. Allen and D.J. Tildesley, p, Kluwer, Dordrecht
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For a review, see, e.g., G. Galli and A. Pasquarello, in Computer Simulation in Chemical Physics, Edited by M.P. Allen and D.J. Tildesley, p. 261, Kluwer, Dordrecht (1993);
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(1993)
Computer Simulation in Chemical Physics
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Galli, G.1
Pasquarello, A.2
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27
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11944256577
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and M. C. Payne, et al., Rev. Mod. Phys. Vol. 64 (1993) p.1045.
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Payne, M.C.1
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28
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35148866175
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SiC(111) surfaces are studied in a 2(√3×√3) lateral unit cell (12 atoms/layer) and 8 layers and ∼12.5 Å vacuum. SiC(0001) surfaces are studied in a c(4×4) lateral unit cell (8 atoms/layer) and 11 layer symmetric slabs; test calculations have been performed in a 16 atoms/layer, 11 layers slab. In the case of the dislocation network, the long tailed stress field induces an interaction between the replicas: the supercell lateral dimensions are in this peculiar case dictated by the near-coincidence lattice model: a perfect coincidence site between two structures of lattice parameters a1 and a2 is realized when a1/a2=m/n, with m and n positive integers. For the cubic SiC/Si system, m=5 and n=4: this gives 25 (16) atoms/layer in the SiC (Si) part. For this last case, since outermost layers are saturated with H atoms, a smaller vacuum region of ∼9 Å was enough to describe the system
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SiC(111) surfaces are studied in a 2(√3×√3) lateral unit cell (12 atoms/layer) and 8 layers and ∼12.5 Å vacuum. SiC(0001) surfaces are studied in a c(4×4) lateral unit cell (8 atoms/layer) and 11 layer symmetric slabs; test calculations have been performed in a 16 atoms/layer, 11 layers slab. In the case of the dislocation network, the long tailed stress field induces an interaction between the replicas: the supercell lateral dimensions are in this peculiar case dictated by the near-coincidence lattice model: a perfect coincidence site between two structures of lattice parameters a1 and a2 is realized when a1/a2=m/n, with m and n positive integers. For the cubic SiC/Si system, m=5 and n=4: this gives 25 (16) atoms/layer in the SiC (Si) part. For this last case, since outermost layers are saturated with H atoms, a smaller vacuum region of ∼9 Å was enough to describe the system.
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34
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G. Henkelman, and H. Jonsson, J. Chem. Phys. 113 (2000) p. 9978;
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G. Henkelman, and H. Jonsson, J. Chem. Phys. Vol. 113 (2000) p. 9978;
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36
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0032620185
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C. Long et al, J. Appl. Phys. Vol. 86 (1999) p.2509.
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(1999)
J. Appl. Phys
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Long, C.1
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37
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30244560845
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G. X. Qian et al, Phys. Rev. B Vol. 38 (1988) p.7649;
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Phys. Rev. B
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, pp. 7649
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Qian, G.X.1
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38
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35148870588
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We varied the chemical potential μ between the total energy of bulk Si (as obtained consistently) and that of bulk Si minus the heat of formation of the SiC crystal (the experimental value is ΔHf =0.72 eV);
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We varied the chemical potential μ between the total energy of bulk Si (as obtained consistently) and that of bulk Si minus the heat of formation of the SiC crystal (the experimental value is ΔHf =0.72 eV);
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-
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39
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85086680245
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Si holds in the full physical range: this defines C-poor and C-rich conditions, respectively, as the range extrema.
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Si holds in the full physical range: this defines C-poor and C-rich conditions, respectively, as the range extrema.
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40
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35148900157
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S. Frabboni, private comm.;
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S. Frabboni, private comm.;
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42
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0032500725
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K.C. Hass et al. Science Vol. 282 (1998) p. 265.
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Science
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Hass, K.C.1
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