Theory of Exchange-Correlation Effects in the Electronic Single- and Two-Particle Excitations of Covalent Crystals

  • W. Hanke
  • H. J. Mattausch
  • G. Strinati
Chapter
Part of the NATO Advanced Study Institutes Series book series (NSSB, volume 81)

Abstract

We summarize recent investigations on the importance of many-body effects for the single-particle excitation spectrum, the optical response and the impurity screening in covalent crystals which we have performed. Key tools in these investigations are the Green’s function formalism and a local one-electron basis which facilitates an explicit solution of the coupled Dyson equations for the one- and two-particle Green’s functions. We discuss a first-principle calculation of the single-particle excitations in diamond which rests on an energy-dependent nonlocal self-energy operator obtained by replacing the Coulomb potential in the exchange operator by a dynamically screened interaction. To be consistent with a variety of experiments on two-particle excitations, i.e. the optical absorption (studied in detail for diamond and silicon), the dielectric matrix of the medium was taken within the time-dependent screened Hartree-Fock approximation (TDSHF), thereby including both local-field and electron-hole (excitonic) effects. Previous calculations along similar lines have been restricted either to a RPA frequency-independent dielectric function or to a plasmon-pole approximation. For the first time the role of a realistic frequency and wave-vector dependent dielectric matrix was investigated and the relative importance of the electron-hole excitations and of the plasma resonance across the range of the valence and conduction bands was examined. Electron-hole mediated dynamical correlation effects entirely determine the quasi-particle renormalization near the energy gap. On the other hand, the plasma-resonance does not contribute appreciably in the energy range about the band-gap while it contributes significantly to the valence band-width. Our values for the band-gap and the valence bandwidth are in good agreement with reflectivity and photoemission experiments (XPS). Implications for the local density and the energy-independent correlation approximations are discussed. In addition, our method, by utilizing an energy-dependent self-energy, has also enabled us to calculate quasi-particle damping times (specifically, intra-band Auger decay rates) that are consistent with photoemission spectra.

Finally, our detailed studies of both substitutional and interstitial impurity screening in diamond and silicon demonstrate again the necessity of including local-field and excitonic manybody effects. From these effects significant corrections to binding energies of impurities are to be expected.

Keywords

Dielectric Function Impurity Position Covalent Crystal Induce Charge Density Valence Band Width 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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Copyright information

© Plenum Press, New York 1983

Authors and Affiliations

  • W. Hanke
    • 1
  • H. J. Mattausch
    • 1
  • G. Strinati
    • 1
    • 2
  1. 1.Max-Planck-Institut für FestkörperforschungStuttgart 80Federal Republic of Germany
  2. 2.Istituto di Fisica “Guglielmo Marconi”Università di RomaRomaItaly

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