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Volumn 85, Issue 6, 2000, Pages 1298-1301

Electronic properties of the Si/SiO2 interface from first principles

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTER SIMULATION; DIELECTRIC PROPERTIES; ELECTRON ENERGY LOSS SPECTROSCOPY; ELECTRONIC DENSITY OF STATES; ELECTRONIC PROPERTIES; ELLIPSOMETRY; ENERGY GAP; MATHEMATICAL MODELS; SILICA; SILICON;

EID: 12844285514     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.85.1298     Document Type: Article
Times cited : (120)

References (33)
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    • note
    • The atomic coordinates of the supercells, fully relaxed within the LDA in [4], were provided by M. S. Hybertsen. After 50 additional relaxation steps with VASP, we found that the bond lengths und angles did not change by more than 3%, well within displacements expected from thermal vibrations at room temperature; the additional relaxation had no significant effect on the calculated DOS.
  • 17
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    • note
    • As a consequence [4], there are no states in the Si band gap (see Figs. 2 and 3). An analysis of the strain distributions appear in [4].
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    • theory
    • 2 polymorphs have remarkably similar single-particle spectra. See G. E. Brown, Jr., G. A. Waychunas, J. Stohr, and F. Sette, J. Phys. (Paris), Colloq. 47, C8-685 (1986) (experiment); Y. Xu and W. Y. Ching, Phys. Rev. B 44, 11 048 (1991) (theory).
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    • Xu, Y.1    Ching, W.Y.2
  • 25
    • 0001110771 scopus 로고
    • Our calculated band gaps agree with previous work within the LDA. See [19] and M. S. Hybertsen and S. G. Louie, Phys. Rev. Lett. 55, 1418 (1985).
    • (1985) Phys. Rev. Lett. , vol.55 , pp. 1418
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    • 1. In this work, the abrupt change was ascribed to increasing the oxygen concentration beyond x = 1.5. See E. Martinez and F. Ynduráin, Phys. Rev. B 24, 5718 (1981); F. G. Bell and L. Ley, Phys. Rev. B 37, 8383 (1988); P. Ordejón and F. Ynduráin, Phys. Rev. B 43, 4552 (1991).
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    • Martinez, E.1    Ynduráin, F.2
  • 27
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    • 1. In this work, the abrupt change was ascribed to increasing the oxygen concentration beyond x = 1.5. See E. Martinez and F. Ynduráin, Phys. Rev. B 24, 5718 (1981); F. G. Bell and L. Ley, Phys. Rev. B 37, 8383 (1988); P. Ordejón and F. Ynduráin, Phys. Rev. B 43, 4552 (1991).
    • (1988) Phys. Rev. B , vol.37 , pp. 8383
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  • 28
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    • 1. In this work, the abrupt change was ascribed to increasing the oxygen concentration beyond x = 1.5. See E. Martinez and F. Ynduráin, Phys. Rev. B 24, 5718 (1981); F. G. Bell and L. Ley, Phys. Rev. B 37, 8383 (1988); P. Ordejón and F. Ynduráin, Phys. Rev. B 43, 4552 (1991).
    • (1991) Phys. Rev. B , vol.43 , pp. 4552
    • Ordejón, P.1    Ynduráin, F.2


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