Model Self-Consistent Bands for Graphite Intercalation Compounds

  • S. A. Safran
  • N. A. W. Holzwarth
  • D. R. Hamann
Conference paper
Part of the Springer Series in Solid-State Sciences book series (SSSOL, volume 38)


The electronic energy levels and charge distribution of the π electrons in high stage graphite intercalation compounds are determined within a self-consistent model. The model for a stage n compound treats the graphite π electrons in terms of a three-dimensional LCAO Hamiltonian. The effects of the inhomogeneous distribution of electrons in the n carbon layers (screening) are taken into account by adding a self-consistently determined layer potential term to the LCAO Hamiltonian, while the σ electrons are treated in terms of a background dielectric constant. The model energy bands, potentials, and charge distributions for a third stage compound are compared with the results of a first-principles, self-consistent calculation for LiC18.


Graphite Layer Intercalation Compound Interior Layer Effective Dielectric Constant Graphite Intercalation Compound 
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Copyright information

© Springer-Verlag Berlin Heidelberg 1981

Authors and Affiliations

  • S. A. Safran
    • 1
  • N. A. W. Holzwarth
    • 1
  • D. R. Hamann
    • 2
  1. 1.Corporate Research-Science LaboratoriesExxon Research and Engineering CompanyLindenUSA
  2. 2.Bell LaboratoriesMurray HillUSA

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