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Volumn 59, Issue 7, 1999, Pages 4680-4684

Band widening in graphite

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Indexed keywords


EID: 0000976466     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.59.4680     Document Type: Article
Times cited : (65)

References (34)
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    • Phys. Rev.W. Kohn and L. J. Sham, 140, A1133 (1965).
    • (1965) , vol.140
    • Kohn, W.1    Sham, L.J.2
  • 23
    • 0000657105 scopus 로고    scopus 로고
    • ), and references therein.
    • J. C. Boettger, Phys. Rev. B 55, 11 202 (1997), and references therein.
    • (1997) Phys. Rev. B , vol.55 , pp. 11
    • Boettger, J.C.1
  • 24
    • 85038331506 scopus 로고    scopus 로고
    • X. Zhu and S. G. Louie, as cited in Ref. 18
    • X. Zhu and S. G. Louie, as cited in Ref. 18.
  • 32
    • 85038305119 scopus 로고    scopus 로고
    • Quasiparticle calculations were carried out using 32, 64, and 72 Brillouin zone sampling points, and we estimate the band-energy difference convergence to be 0.2 eV. 88 bands were used to compute screening effects in the random-phase approximation and self-energies. 10 and 5 (Formula presented) cutoffs were used for the bare and screened Coulomb potentials. LDA wave functions for the quasiparticle calculations were expanded using a 49 Ry cutoff.
    • Quasiparticle calculations were carried out using 32, 64, and 72 Brillouin zone sampling points, and we estimate the band-energy difference convergence to be 0.2 eV. 88 bands were used to compute screening effects in the random-phase approximation and self-energies. 10 and 5 (Formula presented) cutoffs were used for the bare and screened Coulomb potentials. LDA wave functions for the quasiparticle calculations were expanded using a 49 Ry cutoff.
  • 33
    • 85038316607 scopus 로고    scopus 로고
    • Pseudopotential calculations often overestimate the graphite band width. A -0.3 eV correction to the band width was included in our calculations, based on differences between our LDA band width and that of Ref. 16
    • Pseudopotential calculations often overestimate the graphite band width. A -0.3 eV correction to the band width was included in our calculations, based on differences between our LDA band width and that of Ref. 16.
  • 34
    • 85038287810 scopus 로고    scopus 로고
    • R. T. Morrison and R. K. Boyd, Organic Chemistry, 6th. ed. (Prentice-Hall, Upper Saddle River, NJ, 1992), p. 328.
    • R. T. Morrison and R. K. Boyd, Organic Chemistry, 6th. ed. (Prentice-Hall, Upper Saddle River, NJ, 1992), p. 328.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.