Electronic band structure and optical properties of graphite from a variational approach

G. S. Painter*, D. E. Ellis

*Corresponding author for this work

Research output: Contribution to journalArticle

426 Scopus citations

Abstract

The electronic band structure of graphite has been calculated from an ab initio variational approach using a linear-combination of atomic-orbitals (LCAO) basis of Bloch states, including nonspherical terms in the one-electron crystal potential. Matrix elements of the Hamiltonian are evaluated directly without any tight-binding approximations. The optical transitions deduced from the energy bands calculated using a single-layer crystal model agree nicely with recent polarized-light reflectance measurements. Details of the band structure are calculated for the three-dimensional Brillouin zone and related to the results obtained using the single-layer crystal structure. The results are encouraging, not only from the standpoint that the method employed is an ab initio approach with no special a priori assumptions, but also because the band structure is quite insensitive to the particulars of the crystal potential function.

Original languageEnglish (US)
Pages (from-to)4747-4752
Number of pages6
JournalPhysical Review B
Volume1
Issue number12
DOIs
StatePublished - Jan 1 1970

ASJC Scopus subject areas

  • Condensed Matter Physics

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