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Volumn 483-485, Issue , 2005, Pages 541-546

First principles simulations of SiC-based interfaces

Author keywords

Chemisorption physisorption: Adsorbate structures; Dislocations; Molecular dynamics; Silicon carbide; Solid solid and liquid solid interfaces; Structure and energetics

Indexed keywords

CHEMISORPTION; DISLOCATIONS (CRYSTALS); INTERFACES (MATERIALS); MOLECULAR DYNAMICS;

EID: 33747891531     PISSN: 02555476     EISSN: 16629752     Source Type: Book Series    
DOI: 10.4028/0-87849-963-6.541     Document Type: Conference Paper
Times cited : (4)

References (42)
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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)
    • 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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    • and Troullier-Martins pseudopotentials (N. Troullier and J.L. Martins, Phys. Rev. B 43 (1991) p. 1993),
    • and Troullier-Martins pseudopotentials (N. Troullier and J.L. Martins, Phys. Rev. B Vol. 43 (1991) p. 1993),
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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.
    • 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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    • For a review, see, e.g, Edited by M.P. Allen and D.J. Tildesley, p, Kluwer, Dordrecht
    • 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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    • 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
    • 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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    • 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);
    • 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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    • Si holds in the full physical range: this defines C-poor and C-rich conditions, respectively, as the range extrema.
    • Si holds in the full physical range: this defines C-poor and C-rich conditions, respectively, as the range extrema.
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    • S. Frabboni, private comm.;
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.