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Volumn 59, Issue 15, 1999, Pages 10031-10043

Exact exchange kohn-sham formalism applied to semiconductors

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Indexed keywords


EID: 0141948495     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.59.10031     Document Type: Article
Times cited : (306)

References (105)
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    • J. P. Perdew, in Density Functional Methods in Physics, edited by R. M. Dreizler and J. da Providencia (Plenum, New York, 1985), p. 265.
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  • 81
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    • Semiconductors. Physics of Group IV Elements and III-IV Compounds, edited by K.-H. Hellwege, O. Madelung, M. Schulz, and H. Weiss, Landolt-Börnstein, New Series, Group III, Vol. 17, Pt. a (Springer, Berlin, 1982).
    • Semiconductors. Physics of Group IV Elements and III-IV Compounds, edited by K.-H. Hellwege, O. Madelung, M. Schulz, and H. Weiss, Landolt-Börnstein, New Series, Group III, Vol. 17, Pt. a (Springer, Berlin, 1982).
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    • J. P. Perdew, K. Burke, and M. Ernzerhof, in Density Functional Methods in Chemistry, edited by B. B. Laird, R. Ross, and T. Ziegler, American Chemical Society Symposium Series, May 1996 (American Chemical Society, Washington, DC, 1996).
    • J. P. Perdew, K. Burke, and M. Ernzerhof, in Density Functional Methods in Chemistry, edited by B. B. Laird, R. Ross, and T. Ziegler, American Chemical Society Symposium Series, May 1996 (American Chemical Society, Washington, DC, 1996).
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    • (private communication).
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    • Engel, E.1
  • 94
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    • We have used the KLI pseudopotentials in semilocal form, in contrast to Refs. 35 39 40 where a separable form is used. This leads to very minor differences in band gaps (Formula presented) eV, lattice constants (Formula presented) Å, cohesive energies (Formula presented) eV/atom, and bulk moduli (Formula presented)
    • We have used the KLI pseudopotentials in semilocal form, in contrast to Refs. 35, 39, and 40 where a separable form is used. This leads to very minor differences in band gaps (Formula presented) eV, lattice constants (Formula presented) Å, cohesive energies (Formula presented) eV/atom, and bulk moduli (Formula presented)
  • 97
    • 0003707065 scopus 로고
    • Electronic Materials Information Service, London G. Davies
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    • Mainwood, A.1
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