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Volumn 89, Issue 15, 2002, Pages 156101/1-156101/4

Ab initio study of misfit dislocations at the SiC/Si(001) interface

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; COMPUTER SIMULATION; DISLOCATIONS (CRYSTALS); ELECTRONIC PROPERTIES; MOLECULAR DYNAMICS; MULTILAYERS; OPTIMIZATION; SEMICONDUCTING SILICON; SILICON CARBIDE; STOICHIOMETRY; STRAIN; SURFACE STRUCTURE;

EID: 0037037996     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.89.156101     Document Type: Article
Times cited : (31)

References (21)
  • 4
    • 0033329446 scopus 로고    scopus 로고
    • N. Oyama et al., Surf. Sci. 433-435, 900 (1999).
    • (1999) Surf. Sci. , vol.433-435 , pp. 900
    • Oyama, N.1
  • 8
    • 0016600878 scopus 로고
    • edited by J.W. Matthews (Academic Press, New York)
    • N.H. Fletcher and K.W. Lodge, in Epitaxial Growth, Pt. B, edited by J.W. Matthews (Academic Press, New York) 1975, p. 529.
    • (1975) Epitaxial Growth, Pt. B , pp. 529
    • Fletcher, N.H.1    Lodge, K.W.2
  • 13
    • 84988779338 scopus 로고    scopus 로고
    • note
    • This corresponds to a vanishing critical thickness for SiC overlayers on Si.
  • 14
    • 0002766042 scopus 로고
    • note; edited by M.P. Allen and D.J. Tildesley (Kluwer, Dordrecht)
    • We used the first-principles molecular dynamics programs BASIC96 and JEEP (G. Galli and F. Gygi). G. Galli and A. Pasquarello, in Computer Simulation in Chemical Physics, edited by M.P. Allen and D.J. Tildesley (Kluwer, Dordrecht 1993), p. 261;
    • (1993) Computer Simulation in Chemical Physics , pp. 261
    • Galli, G.1    Pasquarello, A.2
  • 16
    • 5844306937 scopus 로고
    • (We used s and p nonlocality for Si and s nonlocality for C.)
    • Pseudopotentials generated as in D. R. Hamann, Phys. Rev. B 40, 2980 (1989). (We used s and p nonlocality for Si and s nonlocality for C.)
    • (1989) Phys. Rev. B , vol.40 , pp. 2980
    • Hamann, D.R.1
  • 18
    • 84988752780 scopus 로고    scopus 로고
    • note
    • These tests were performed with symmetric slabs of 13 layers, plus a H terminating overlayer at both surfaces. In this case, a p(2 × 2) surface periodicity was considered (4 atoms/layer) and all the atoms were allowed to move.
  • 19
    • 84988752775 scopus 로고    scopus 로고
    • note
    • A full description of the energetics, the structural and electronic properties of the investigated systems, along with a detailed analysis of the strain field within elasticity theory will be presented in a forthcoming publication.
  • 21
    • 84988792148 scopus 로고    scopus 로고
    • note
    • The valence bandwidths of Si- and SiC-derived bulk states compare fairly well for relaxed and unrelaxed surfaces, although they underestimate the respective bulk calculations. Furthermore, they change by ≃ 4% when increasing the slab thickness to 7/7. We were thus able to estimate an error of ±0.2 eV on LDA eigenvalues. The energy positions of HO and LU states, with respect to the valence band top of the bulk constituents, as obtained in this work, are beyond these limits.


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