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Volumn 70, Issue 6, 2001, Pages 1627-1634

First-Principles Study of Hydrogen Incorporation in Multivacancy in Silicon

Author keywords

Density functional theory; Hydrogen; Multivacancy; Silicon

Indexed keywords


EID: 0035592955     PISSN: 00319015     EISSN: None     Source Type: Journal    
DOI: 10.1143/JPSJ.70.1627     Document Type: Article
Times cited : (18)

References (59)
  • 1
    • 0001599099 scopus 로고
    • ed. S. T. Pantelides Gordon and Breach, New York
    • See, for instance, G. D. Watkins: Deep Centers in Semiconductors, ed. S. T. Pantelides (Gordon and Breach, New York, 1986) p. 147.
    • (1986) Deep Centers in Semiconductors , pp. 147
    • Watkins, G.D.1
  • 2
    • 36149019492 scopus 로고
    • G. D. Watkins and J. W. Corbett: Phys. Rev. 138 (1965) A543; J. W. Corbett and G. D. Watkins: Phys. Rev. 138 (1965) A555; C. A. J. Ammerlaan and G. D. Watkins: Phys. Rev. B 5 (1972) 3988.
    • (1965) Phys. Rev. , vol.138 , pp. 543
    • Watkins, G.D.1    Corbett, J.W.2
  • 3
    • 36149013384 scopus 로고
    • G. D. Watkins and J. W. Corbett: Phys. Rev. 138 (1965) A543; J. W. Corbett and G. D. Watkins: Phys. Rev. 138 (1965) A555; C. A. J. Ammerlaan and G. D. Watkins: Phys. Rev. B 5 (1972) 3988.
    • (1965) Phys. Rev. , vol.138
    • Corbett, J.W.1    Watkins, G.D.2
  • 4
    • 0342608111 scopus 로고
    • G. D. Watkins and J. W. Corbett: Phys. Rev. 138 (1965) A543; J. W. Corbett and G. D. Watkins: Phys. Rev. 138 (1965) A555; C. A. J. Ammerlaan and G. D. Watkins: Phys. Rev. B 5 (1972) 3988.
    • (1972) Phys. Rev. B , vol.5 , pp. 3988
    • Ammerlaan, C.A.J.1    Watkins, G.D.2
  • 6
    • 0007783469 scopus 로고
    • O. Sugino and A. Oshiyama: Phys. Rev. B 42 (1990) 11869; M. Saito and A. Oshiyama: Phys. Rev. Lett. 73 (1994) 866, and references therein.
    • (1990) Phys. Rev. B , vol.42 , pp. 11869
    • Sugino, O.1    Oshiyama, A.2
  • 7
    • 0001490680 scopus 로고
    • and references therein
    • O. Sugino and A. Oshiyama: Phys. Rev. B 42 (1990) 11869; M. Saito and A. Oshiyama: Phys. Rev. Lett. 73 (1994) 866, and references therein.
    • (1994) Phys. Rev. Lett. , vol.73 , pp. 866
    • Saito, M.1    Oshiyama, A.2
  • 8
    • 0001258182 scopus 로고
    • Y-H. Lee and J. W. Corbett: Phys. Rev. B 8 (1973) 2810; Y-H. Lee and J. W. Corbett: Phys. Rev. B 9 (1974) 4351.
    • (1973) Phys. Rev. B , vol.8 , pp. 2810
    • Lee, Y.-H.1    Corbett, J.W.2
  • 9
    • 4244125311 scopus 로고
    • Y-H. Lee and J. W. Corbett: Phys. Rev. B 8 (1973) 2810; Y-H. Lee and J. W. Corbett: Phys. Rev. B 9 (1974) 4351.
    • (1974) Phys. Rev. B , vol.9 , pp. 4351
    • Lee, Y.-H.1    Corbett, J.W.2
  • 19
    • 0000495265 scopus 로고
    • K. J. Chang and D. J. Chadi: Phys. Rev. Lett. 60 (1988) 1422; S. B. Zhang and D. J. Chadi: Phys. Rev. B 41 (1990) 3882.
    • (1988) Phys. Rev. Lett. , vol.60 , pp. 1422
    • Chang, K.J.1    Chadi, D.J.2
  • 20
    • 5644273560 scopus 로고
    • K. J. Chang and D. J. Chadi: Phys. Rev. Lett. 60 (1988) 1422; S. B. Zhang and D. J. Chadi: Phys. Rev. B 41 (1990) 3882.
    • (1990) Phys. Rev. B , vol.41 , pp. 3882
    • Zhang, S.B.1    Chadi, D.J.2
  • 28
    • 3943106733 scopus 로고
    • K. J. Chang and D. J. Chadi: Phys. Rev. Lett. 62 (1989) 937; K. J. Chang and D. J. Chadi: Phys. Rev. B 40 (1989) 11644.
    • (1989) Phys. Rev. Lett. , vol.62 , pp. 937
    • Chang, K.J.1    Chadi, D.J.2
  • 29
    • 25944440026 scopus 로고
    • K. J. Chang and D. J. Chadi: Phys. Rev. Lett. 62 (1989) 937; K. J. Chang and D. J. Chadi: Phys. Rev. B 40 (1989) 11644.
    • (1989) Phys. Rev. B , vol.40 , pp. 11644
    • Chang, K.J.1    Chadi, D.J.2
  • 32
    • 0000684697 scopus 로고    scopus 로고
    • R. E. Pritchard, M. J. Ashwin, J. H. Tucker, R. C. Newman, E. C. Lightowlers, M. J. Binns, S. A. McQuaid and R. Falster: Phys. Rev. B 56 (1997) 13118; R. E. Pritchard, M. J. Ashwin, J. H. Tucker and R. C. Newman: Phys. Rev. B 57 (1998) R15048.
    • (1998) Phys. Rev. B , vol.57
    • Pritchard, R.E.1    Ashwin, M.J.2    Tucker, J.H.3    Newman, R.C.4
  • 42
    • 10644250257 scopus 로고
    • P. Hohenberg and W. Kohn: Phys. Rev. 136 (1964) B864; W. Kohn and L. J. Sham: Phys. Rev. 140 (1965) A1133.
    • (1964) Phys. Rev. , vol.136
    • Hohenberg, P.1    Kohn, W.2
  • 43
    • 0042113153 scopus 로고
    • P. Hohenberg and W. Kohn: Phys. Rev. 136 (1964) B864; W. Kohn and L. J. Sham: Phys. Rev. 140 (1965) A1133.
    • (1965) Phys. Rev. , vol.140
    • Kohn, W.1    Sham, L.J.2
  • 48
    • 0346912373 scopus 로고    scopus 로고
    • note
    • 2 converges within 0.1 eV/atom and 0.001 Å, respectively with the present cutoff energy.
  • 50
    • 11944275382 scopus 로고
    • M. Saito, O. Sugino and A. Oshiyama: Phys. Rev. B 46 (1992) 2606; A. Oshiyama: Phys. Rev. Lett. 74 (1995) 130.
    • (1995) Phys. Rev. Lett. , vol.74 , pp. 130
    • Oshiyama, A.1
  • 51
    • 0347543160 scopus 로고    scopus 로고
    • note
    • 10 is 1.0eV which is slightly larger than the GGA band gap (0.8eV). The cutoff energy of 8-Ry may not be enough for complete convergence on the band gap, but the total energies are not sensitive to the value of the band gap.
  • 53
    • 0346282197 scopus 로고    scopus 로고
    • note
    • Calculations have been done with the GGA using a supercell containing 18 silicon planes in the 〈111〉 direction. We plot the total energy as a function of lattice dilation and find that the optimized lattice dilation is 4.9 Å.
  • 54
    • 0004535147 scopus 로고    scopus 로고
    • and in ref. 34
    • 2 is slightly different from the observed one. We speculate this is due to the use of pseudopotential for H atoms or approximation for the exchange-correlation energy. A comparison among calculated frequencies by several approximations for the exchange-correlation energy is shown in Y. Okamoto, M. Saito and A. Oshiyama: Phys. Rev. B 58 (1998) 7701, and in ref. 34.
    • (1998) Phys. Rev. B , vol.58 , pp. 7701
    • Okamoto, Y.1    Saito, M.2    Oshiyama, A.3
  • 56
    • 0000518647 scopus 로고
    • L. M. Xie, M. W. Qi and J. M. Chen: J. Phys. C 3 (1991) 8519; B. Bech Nielsen, L. Hoffmann and M. Budde: Mater. Sci. Eng. B 36 (1996) 259.
    • (1991) J. Phys. C , vol.3 , pp. 8519
    • Xie, L.M.1    Qi, M.W.2    Chen, J.M.3
  • 59
    • 0346282195 scopus 로고    scopus 로고
    • note
    • 16 in the present calculations.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.