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Volumn 70, Issue 24, 2004, Pages 1-12

Band-gap energy in the random-phase approximation to density-functional theory

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; CALCULATION; COMPARATIVE STUDY; CONDUCTANCE; DENSITY FUNCTIONAL THEORY; ELECTRON; ELEMENTARY PARTICLE; ENERGY; KINETICS; SOLID;

EID: 14944376213     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.70.245115     Document Type: Article
Times cited : (59)

References (107)
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    • W. D. Schöne and A. G. Eguiluz, Phys. Rev. Lett. 81, 1662 (1998); D. Tamme, R. Schepe, and K. Henneberger, ibid. 83, 241 (1999); A. G. Eguiluz, ibid. 83, 242 (1999).
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    • Schöne, W.D.1    Eguiluz, A.G.2
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    • W. D. Schöne and A. G. Eguiluz, Phys. Rev. Lett. 81, 1662 (1998); D. Tamme, R. Schepe, and K. Henneberger, ibid. 83, 241 (1999); A. G. Eguiluz, ibid. 83, 242 (1999).
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    • W. D. Schöne and A. G. Eguiluz, Phys. Rev. Lett. 81, 1662 (1998); D. Tamme, R. Schepe, and K. Henneberger, ibid. 83, 241 (1999); A. G. Eguiluz, ibid. 83, 242 (1999).
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    • Eguiluz, A.G.1
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    • note
    • Hence the results of Sec. III do not apply, e.g., to an isolated impurity level. In the latter case, adding or removing one electron to the system indeed changes the self-consistent KS orbitals.
  • 76
    • 85088488825 scopus 로고    scopus 로고
    • note
    • υ are), the higher-order solutions of Eq. (22) may be complex.
  • 79
    • 14944349222 scopus 로고    scopus 로고
    • note
    • LDA(r). This LDA-like short-range correction shifts the quasiparticles upwards by about 500 meV in silicon and diamond, but leaves the gap unaffected.
  • 85
    • 14944375540 scopus 로고    scopus 로고
    • The ABINIT code is a common project of the Université Catholique de Louvain, Corning Incorporated, and other contributors (URL http:///www.abinit.org). In particular, the GW module of ABINIT is based on a program developed by R. W. Godby, V. Olevano, G. Onida, and L. Reining, and was incorporated in ABINIT by V. Olevano, G. M. Rignanese, and M. Torrent. See X. Gonze, J. M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G. M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J. Y. Raty, and D. C. Allan, Comput. Mater. Sci. 25, 478 (2002).
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    • note
    • The values of the self-energy corrections at the conduction band minimum along ΓX are interpolated from neighboring k points.
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    • note
    • We could as well consider a piece of solid with properly saturated surfaces so that there are no defect states left in the gap.
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    • note
    • Of course, a "one electron in a box" system is not physically equivalent to a low-density electron gas; this equivalence should nonetheless hold in the RPA because the electron(s) only respond to the time-dependent Hartree potential (which is a non self-interaction free average).
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  • 107
    • 14944341425 scopus 로고    scopus 로고
    • note
    • Equation (5) can be recovered from Eq. (C1) in the GW approximation for the self-energy by analytic continuation from the real frequency axis to the imaginary frequency axis.


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